PubChemLite - Sipoglitazar (C25H25N3O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=NN(C=C1CCC(=O)O)CC2=CC=C(C=C2)OCC3=CSC(=N3)C4=CC=CC=C4

InChI

InChI=1S/C25H25N3O4S/c1-2-31-24-20(10-13-23(29)30)15-28(27-24)14-18-8-11-22(12-9-18)32-16-21-17-33-25(26-21)19-6-4-3-5-7-19/h3-9,11-12,15,17H,2,10,13-14,16H2,1H3,(H,29,30)

InChIKey

SRFCAWATPLCLMG-UHFFFAOYSA-N

Compound name

3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]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]+	464.16388	210.8
[M+Na]+	486.14582	224.7
[M+NH4]+	481.19042	216.2
[M+K]+	502.11976	218.9
[M-H]-	462.14932	215.8
[M+Na-2H]-	484.13127	219.3
[M]+	463.15605	214.7
[M]-	463.15715	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.16388

210.8

[M+Na]+

486.14582

224.7

[M+NH4]+

481.19042

216.2

[M+K]+

502.11976

218.9

[M-H]-

462.14932

215.8

[M+Na-2H]-

484.13127

219.3

[M]+

463.15605

214.7

[M]-

463.15715

214.7

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

Sipoglitazar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe