Sipoglitazar metabolite m-i (C23H21N3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC(=CS2)COC3=CC=C(C=C3)CN4C=C(C(=O)N4)CCC(=O)O

InChI

InChI=1S/C23H21N3O4S/c27-21(28)11-8-18-13-26(25-22(18)29)12-16-6-9-20(10-7-16)30-14-19-15-31-23(24-19)17-4-2-1-3-5-17/h1-7,9-10,13,15H,8,11-12,14H2,(H,25,29)(H,27,28)

InChIKey

FLJUMKJOWRMKTG-UHFFFAOYSA-N

Compound name

3-[5-oxo-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-1H-pyrazol-4-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]+	436.132546	201.1
[M+Na]+	458.114488	209.9
[M-H]-	434.117994	209.5
[M+NH4]+	453.159093	209.2
[M+K]+	474.088428	202.7
[M+H-H2O]+	418.122530	191.9
[M+HCOO]-	480.123471	216.7
[M+CH3COO]-	494.139121	210.1
[M+Na-2H]-	456.099936	197.7
[M]+	435.12472142	206.7
[M]-	435.12581858	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.132546

201.1

[M+Na]+

458.114488

209.9

[M-H]-

434.117994

209.5

[M+NH4]+

453.159093

209.2

[M+K]+

474.088428

202.7

[M+H-H2O]+

418.122530

191.9

[M+HCOO]-

480.123471

216.7

[M+CH3COO]-

494.139121

210.1

[M+Na-2H]-

456.099936

197.7

[M]+

435.12472142

206.7

[M]-

435.12581858

206.7

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

Sipoglitazar metabolite m-i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe