PubChemLite - Biliverdin ix gamma chromophore (C33H34N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)NC1=CC2=C(C(=C(N2)C=C3C(=C(C(=CC4=NC(=O)C(=C4C)CCC(=O)O)N3)C)C=C)C)C=C)CCC(=O)O

InChI

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

InChIKey

UUFLRMFQCAHBMM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

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

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Biliverdin ix gamma chromophore

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe