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]+ 583.25514 246.4
[M+Na]+ 605.23708 253.3
[M+NH4]+ 600.28168 244.1
[M+K]+ 621.21102 257.7
[M-H]- 581.24058 244.5
[M+Na-2H]- 603.22253 243.3
[M]+ 582.24731 245.9
[M]- 582.24841 245.9
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.