CID 126961219

Biliverdin-ix delta

Structural Information

Molecular Formula
C33H34N4O6
SMILES
CC\1=C(/C(=C\C2=NC(=O)C(=C2CCC(=O)O)C)/N/C1=C/C3=C(C(=C(N3)/C=C/4\C(=C(C(=O)N4)C)C=C)C)C=C)CCC(=O)O
InChI
InChI=1S/C33H34N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-13+,27-14+,28-15+
InChIKey
INFDGUKTNKSIPV-KLBBHQDASA-N
Compound name
3-[(2E,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

582.24786 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.255136 241.3
[M+Na]+ 605.237078 248.1
[M-H]- 581.240584 247.3
[M+NH4]+ 600.281683 244.2
[M+K]+ 621.211018 238.8
[M+H-H2O]+ 565.245120 235.7
[M+HCOO]- 627.246061 252.8
[M+CH3COO]- 641.261711 251.7
[M+Na-2H]- 603.222526 223.2
[M]+ 582.24731142 243.8
[M]- 582.24840858 243.8
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.