CID 126961157

15-oxo-beta-bilirubin(2-)

Structural Information

Molecular Formula
C33H34N4O7
SMILES
CC1=C(/C(=C\C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)/C=C/4\C(=C(C(=O)N4)C=C)C)C=C)C)C)CCC(=O)O)/NC1=O)CCC(=O)O
InChI
InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b23-13+,26-14+
InChIKey
ULCYRFMKALIVKM-OHQCDDMMSA-N
Compound name
3-[(2E)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

598.24274 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.25002 242.9
[M+Na]+ 621.23196 247.4
[M-H]- 597.23546 247.4
[M+NH4]+ 616.27656 244.1
[M+K]+ 637.20590 239.5
[M+H-H2O]+ 581.24000 237.9
[M+HCOO]- 643.24094 250.8
[M+CH3COO]- 657.25659 254.3
[M+Na-2H]- 619.21741 223.4
[M]+ 598.24219 243.2
[M]- 598.24329 243.2
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.