CID 5280588

Bilirubin-glucuronoside

Structural Information

Molecular Formula
C39H44N4O12
SMILES
CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)/C=C\5/C(=C(C(=O)N5)C=C)C
InChI
InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32-,33-,34+,35-,39+/m0/s1
InChIKey
ARBDURHEPGRPSR-LCNKTQGVSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

127
References

59
Patents

760.2956 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.30288 251.6
[M+Na]+ 783.28482 257.2
[M-H]- 759.28832 250.4
[M+NH4]+ 778.32942 253.6
[M+K]+ 799.25876 257.6
[M+H-H2O]+ 743.29286 235.8
[M+HCOO]- 805.29380 254.7
[M+CH3COO]- 819.30945 258.0
[M+Na-2H]- 781.27027 252.9
[M]+ 760.29505 262.6
[M]- 760.29615 262.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.