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 262.2
[M+Na]+ 783.28482 267.2
[M+NH4]+ 778.32942 264.8
[M+K]+ 799.25876 266.2
[M-H]- 759.28832 259.3
[M+Na-2H]- 781.27027 266.9
[M]+ 760.29505 263.3
[M]- 760.29615 263.3
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.