PubChemLite - Rivoglitazone metabolite m11 (C19H17N3O7S2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)OS(=O)(=O)O)N=C1COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4

InChI

InChI=1S/C19H17N3O7S2/c1-22-15-9-13(29-31(25,26)27)6-7-14(15)20-17(22)10-28-12-4-2-11(3-5-12)8-16-18(23)21-19(24)30-16/h2-7,9,16H,8,10H2,1H3,(H,21,23,24)(H,25,26,27)

InChIKey

INUMSVMFZRMZEH-UHFFFAOYSA-N

Compound name

[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl] hydrogen sulfate

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]+	464.05806	205.0
[M+Na]+	486.04000	215.0
[M-H]-	462.04350	210.8
[M+NH4]+	481.08460	213.6
[M+K]+	502.01394	209.4
[M+H-H2O]+	446.04804	199.6
[M+HCOO]-	508.04898	212.9
[M+CH3COO]-	522.06463	222.0
[M+Na-2H]-	484.02545	203.9
[M]+	463.05023	212.9
[M]-	463.05133	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.05806

205.0

[M+Na]+

486.04000

215.0

[M-H]-

462.04350

210.8

[M+NH4]+

481.08460

213.6

[M+K]+

502.01394

209.4

[M+H-H2O]+

446.04804

199.6

[M+HCOO]-

508.04898

212.9

[M+CH3COO]-

522.06463

222.0

[M+Na-2H]-

484.02545

203.9

[M]+

463.05023

212.9

[M]-

463.05133

212.9

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

Rivoglitazone metabolite m11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe