CID 20055373

Bilirubin ixbeta

Structural Information

Molecular Formula
C33H36N4O6
SMILES
CC1=C(/C(=C/C2=C(C(=C(N2)CC3=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/C33H36N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-14-,29-15-
InChIKey
MNGDAXJRPWAIKA-WDGYLHENSA-N
Compound name
3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.2635 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.27078 242.8
[M+Na]+ 607.25272 247.9
[M-H]- 583.25622 247.1
[M+NH4]+ 602.29732 244.9
[M+K]+ 623.22666 238.8
[M+H-H2O]+ 567.26076 237.4
[M+HCOO]- 629.26170 251.4
[M+CH3COO]- 643.27735 251.5
[M+Na-2H]- 605.23817 223.6
[M]+ 584.26295 243.0
[M]- 584.26405 243.0
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.