PubChemLite - (-)-urobilin (C33H42N4O6)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=O)NC1CC2=C(C(=C(N2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C

InChI

InChI=1S/C33H42N4O6/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/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

InChIKey

KDCCOOGTVSRCHX-UHFFFAOYSA-N

Compound name

3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-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]+	591.31768	244.0
[M+Na]+	613.29962	248.0
[M-H]-	589.30312	249.0
[M+NH4]+	608.34422	246.7
[M+K]+	629.27356	241.2
[M+H-H2O]+	573.30766	238.4
[M+HCOO]-	635.30860	252.2
[M+CH3COO]-	649.32425	255.4
[M+Na-2H]-	611.28507	224.7
[M]+	590.30985	246.7
[M]-	590.31095	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.31768

244.0

[M+Na]+

613.29962

248.0

[M-H]-

589.30312

249.0

[M+NH4]+

608.34422

246.7

[M+K]+

629.27356

241.2

[M+H-H2O]+

573.30766

238.4

[M+HCOO]-

635.30860

252.2

[M+CH3COO]-

649.32425

255.4

[M+Na-2H]-

611.28507

224.7

[M]+

590.30985

246.7

[M]-

590.31095

246.7

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

(-)-urobilin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe