Spectrum VF-NPL-QEHF018545 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

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.

Compound Metadata

NameValue
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)
C29H32N6O3
512.253588884
OC1=NC(C(O)=NC(C(O)=NC1CC=2C=CC=CC2)CC3(N)C=4C=CC=CC4NC3N)CC=5C=CC=CC5
KNSDITCTAHCCEB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_156_p2_D11_NEG_QEHF_540.raw
13
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.472127738656746
0.4652798608614423
511.2463073730469
[M-H]-
0.010779448310954518 ppm
-5.510953144494124E-6 Da