CID 9825652

Sipoglitazar

Structural Information

Molecular Formula
C25H25N3O4S
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

compound 2d structure
3
Annotation Hits

6
References

303
Patents

463.1566 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.16388 209.7
[M+Na]+ 486.14582 217.7
[M-H]- 462.14932 218.9
[M+NH4]+ 481.19042 217.3
[M+K]+ 502.11976 211.5
[M+H-H2O]+ 446.15386 199.7
[M+HCOO]- 508.15480 225.9
[M+CH3COO]- 522.17045 218.4
[M+Na-2H]- 484.13127 205.6
[M]+ 463.15605 218.2
[M]- 463.15715 218.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.