PubChemLite - Aleglitazar (C24H23NO5S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=C4C=CSC4=C(C=C3)C[C@@H](C(=O)O)OC

InChI

InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1

InChIKey

DAYKLWSKQJBGCS-NRFANRHFSA-N

Compound name

(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-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]+	438.13698	204.9
[M+Na]+	460.11892	213.1
[M-H]-	436.12242	215.1
[M+NH4]+	455.16352	216.3
[M+K]+	476.09286	209.9
[M+H-H2O]+	420.12696	197.9
[M+HCOO]-	482.12790	220.9
[M+CH3COO]-	496.14355	215.0
[M+Na-2H]-	458.10437	202.0
[M]+	437.12915	215.3
[M]-	437.13025	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.13698

204.9

[M+Na]+

460.11892

213.1

[M-H]-

436.12242

215.1

[M+NH4]+

455.16352

216.3

[M+K]+

476.09286

209.9

[M+H-H2O]+

420.12696

197.9

[M+HCOO]-

482.12790

220.9

[M+CH3COO]-

496.14355

215.0

[M+Na-2H]-

458.10437

202.0

[M]+

437.12915

215.3

[M]-

437.13025

215.3

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

Aleglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe