Spectrum VF-NPL-QEHF026511 for Bilirubin

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
65HCD
NP_UC_2367_p5_G07_2.raw
21
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.738785070724209
0.6224717347409721
585.270751953125
[M+H]+
1.2010148680588328 ppm
-7.029188749356763E-4 Da