MassBank of North America

Spectrum VF-NPL-QEHF018553 for 3,6-dibenzyl-9-[(2,3-diamino-1,2-dihydroindol-3-yl)methyl]-1,4,7-triazonane-2,5,8-trione

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-000t-0974200000-bb1d96c953dd9de9eaa0
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	35HCD
raw filename Create New Query Add to Query	MX_UC_156_p2_D11_POS_QEHF_536.raw
averaged scans Create New Query Add to Query	10
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
author Create New Query Add to Query	Arpana Vaniya
ms level Create New Query Add to Query	MS2
source introduction Create New Query Add to Query	direct injection
spectral entropy Create New Query Add to Query	4.432236096791201
normalized entropy Create New Query Add to Query	0.723667790465834
precursor m/z Create New Query Add to Query	530.2874145507812
precursor type Create New Query Add to Query	[M+NH4]+
mass accuracy Create New Query Add to Query	8.965578077714278 ppm
mass error Create New Query Add to Query	-0.004754333218784268 Da