PubChemLite - Sodelglitazar (C23H21F4NO3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=C(C=C(C=C3)C(F)(F)F)F)C)OC(C)(C)C(=O)O

InChI

InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)

InChIKey

ZUGQWAYOWCBWGM-UHFFFAOYSA-N

Compound name

2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic 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]+	500.09718	211.0
[M+Na]+	522.07912	219.8
[M-H]-	498.08262	213.3
[M+NH4]+	517.12372	219.0
[M+K]+	538.05306	212.1
[M+H-H2O]+	482.08716	200.3
[M+HCOO]-	544.08810	214.0
[M+CH3COO]-	558.10375	235.8
[M+Na-2H]-	520.06457	205.8
[M]+	499.08935	213.5
[M]-	499.09045	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.09718

211.0

[M+Na]+

522.07912

219.8

[M-H]-

498.08262

213.3

[M+NH4]+

517.12372

219.0

[M+K]+

538.05306

212.1

[M+H-H2O]+

482.08716

200.3

[M+HCOO]-

544.08810

214.0

[M+CH3COO]-

558.10375

235.8

[M+Na-2H]-

520.06457

205.8

[M]+

499.08935

213.5

[M]-

499.09045

213.5

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

Sodelglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe