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]+ 585.270776 242.8
[M+Na]+ 607.252718 247.9
[M-H]- 583.256224 247.1
[M+NH4]+ 602.297323 244.9
[M+K]+ 623.226658 238.8
[M+H-H2O]+ 567.260760 237.4
[M+HCOO]- 629.261701 251.4
[M+CH3COO]- 643.277351 251.5
[M+Na-2H]- 605.238166 223.6
[M]+ 584.26295142 243.0
[M]- 584.26404858 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.