CID 5280353

Biliverdine ix alpha

Structural Information

Molecular Formula

SMILES

CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)O

InChI

InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-

InChIKey

RCNSAJSGRJSBKK-NSQVQWHSSA-N

Compound name

3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

Related CIDs

2D Structure

8
Annotation Hits: 905
References: 13837
Patents: 582.24786 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	583.25514	241.3
[M+Na]+	605.23708	248.1
[M-H]-	581.24058	247.3
[M+NH4]+	600.28168	244.2
[M+K]+	621.21102	238.8
[M+H-H2O]+	565.24512	235.7
[M+HCOO]-	627.24606	252.8
[M+CH3COO]-	641.26171	251.7
[M+Na-2H]-	603.22253	223.2
[M]+	582.24731	243.8
[M]-	582.24841	243.8

Literature stripe

Patent stripe