CID 6438344

Bilirubin glucuronate

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](O[C@H]4O)C(=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(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)/b26-13-,27-14-/t32-,33-,34-,35+,39+/m0/s1
InChIKey
NCZCFMOVDHRJII-VBORGTJOSA-N
Compound name
(2S,3S,4S,5R,6R)-5-[3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(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
1
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]+ 761.302876 251.6
[M+Na]+ 783.284818 257.2
[M-H]- 759.288324 250.4
[M+NH4]+ 778.329423 253.6
[M+K]+ 799.258758 257.6
[M+H-H2O]+ 743.292860 235.8
[M+HCOO]- 805.293801 254.7
[M+CH3COO]- 819.309451 258.0
[M+Na-2H]- 781.270266 252.9
[M]+ 760.29505142 262.6
[M]- 760.29614858 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.