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

0
References

61
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

patents stripe