Spectrum VF-NPL-QEHF026512 for Bilirubin

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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/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
C33H36N4O6
584.2634848719999
O=C(O)CCC1=C(NC(C=C2N=C(O)C(=C2C=C)C)=C1C)CC=3NC(C=C4N=C(O)C(C=C)=C4C)=C(C3CCC(=O)O)C
BPYKTIZUTYGOLE-IFADSCNNSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2367_p5_G07_9.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.2621662339193325
0.4156546509735738
583.2562255859375
[M-H]-
0.028656252395628103 ppm
1.6713937611712026E-5 Da