PubChemLite - Seladelpar (C21H23F3O5S)

Structural Information

Molecular Formula

SMILES

CCO[C@H](COC1=CC=C(C=C1)C(F)(F)F)CSC2=CC(=C(C=C2)OCC(=O)O)C

InChI

InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1

InChIKey

JWHYSEDOYMYMNM-QGZVFWFLSA-N

Compound name

2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic 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]+	445.12911	201.2
[M+Na]+	467.11105	206.2
[M-H]-	443.11455	201.8
[M+NH4]+	462.15565	209.8
[M+K]+	483.08499	201.8
[M+H-H2O]+	427.11909	190.1
[M+HCOO]-	489.12003	210.9
[M+CH3COO]-	503.13568	226.1
[M+Na-2H]-	465.09650	198.0
[M]+	444.12128	205.5
[M]-	444.12238	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.12911

201.2

[M+Na]+

467.11105

206.2

[M-H]-

443.11455

201.8

[M+NH4]+

462.15565

209.8

[M+K]+

483.08499

201.8

[M+H-H2O]+

427.11909

190.1

[M+HCOO]-

489.12003

210.9

[M+CH3COO]-

503.13568

226.1

[M+Na-2H]-

465.09650

198.0

[M]+

444.12128

205.5

[M]-

444.12238

205.5

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

Seladelpar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe