MassBank of North America

Spectrum VF-NPL-LTQ004732 for 3,6-dibenzyl-9-[(2,3-diamino-1,2-dihydroindol-3-yl)methyl]-1,4,7-triazonane-2,5,8-trione

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Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-014i-0090000000-ef5ec86433e983cb85aa
Submitter:
Arpana Vaniya

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Peptides

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C29H32N6O3/c30-28-29(31,20-13-7-8-14-21(20)35-28)17-24-27(38)33-22(15-18-9-3-1-4-10-18)25(36)32-23(26(37)34-24)16-19-11-5-2-6-12-19/h1-14,22-24,28,35H,15-17,30-31H2,(H,32,36)(H,33,38)(H,34,37)
molecular formula Create New Query Add to Query	C29H32N6O3
total exact mass Create New Query Add to Query	512.253588884
SMILES Create New Query Add to Query	OC1=NC(C(O)=NC(C(O)=NC1CC=2C=CC=CC2)CC3(N)C=4C=CC=CC4NC3N)CC=5C=CC=CC5
InChIKey Create New Query Add to Query	KNSDITCTAHCCEB-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	MX_UC_156_p02_D11_NEG_iTree_02.raw
ionization mode Create New Query Add to Query	negative
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	511.02711486816406
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	428.93617473214937 ppm
mass error Create New Query Add to Query	-0.219198015835957 Da