CID 3035417

Bilirubin glucuronate

Structural Information

Molecular Formula
C39H44N4O12
SMILES
CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C=C)C)C)CCC(=O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O)C(=O)O)O)O)C=C5C(=C(C(=O)N5)C)C=C
InChI
InChI=1S/C39H44N4O12/c1-7-20-19(6)36(49)43-27(20)14-25-17(4)22(9-11-30(44)45)28(41-25)15-29-23(18(5)24(40-29)13-26-16(3)21(8-2)37(50)42-26)10-12-31(46)54-35-33(48)32(47)34(38(51)52)55-39(35)53/h7-8,13-14,32-35,39-41,47-48,53H,1-2,9-12,15H2,3-6H3,(H,42,50)(H,43,49)(H,44,45)(H,51,52)/t32-,33-,34-,35+,39+/m0/s1
InChIKey
NCZCFMOVDHRJII-SNKMQGLOSA-N
Compound name
(2S,3S,4S,5R,6R)-5-[3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

129
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.