PubChemLite - Saroglitazar (C25H29NO4S)

Structural Information

Molecular Formula

SMILES

CCO[C@@H](CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)O

InChI

InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1

InChIKey

MRWFZSLZNUJVQW-DEOSSOPVSA-N

Compound name

(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]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]+	440.18901	207.9
[M+Na]+	462.17095	213.3
[M-H]-	438.17445	215.0
[M+NH4]+	457.21555	217.5
[M+K]+	478.14489	207.9
[M+H-H2O]+	422.17899	198.7
[M+HCOO]-	484.17993	221.9
[M+CH3COO]-	498.19558	227.6
[M+Na-2H]-	460.15640	202.5
[M]+	439.18118	215.3
[M]-	439.18228	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.18901

207.9

[M+Na]+

462.17095

213.3

[M-H]-

438.17445

215.0

[M+NH4]+

457.21555

217.5

[M+K]+

478.14489

207.9

[M+H-H2O]+

422.17899

198.7

[M+HCOO]-

484.17993

221.9

[M+CH3COO]-

498.19558

227.6

[M+Na-2H]-

460.15640

202.5

[M]+

439.18118

215.3

[M]-

439.18228

215.3

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

Saroglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe