CID 118753042

Sipoglitazar g1

Structural Information

Molecular Formula
C31H33N3O10S
SMILES
CCOC1=NN(C=C1CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CC3=CC=C(C=C3)OCC4=CSC(=N4)C5=CC=CC=C5
InChI
InChI=1S/C31H33N3O10S/c1-2-41-28-20(10-13-23(35)43-31-26(38)24(36)25(37)27(44-31)30(39)40)15-34(33-28)14-18-8-11-22(12-9-18)42-16-21-17-45-29(32-21)19-6-4-3-5-7-19/h3-9,11-12,15,17,24-27,31,36-38H,2,10,13-14,16H2,1H3,(H,39,40)/t24-,25-,26+,27-,31+/m0/s1
InChIKey
CGBMFATZQUJBFD-KWONYSJQSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.18866 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.195936 240.2
[M+Na]+ 662.177878 242.2
[M-H]- 638.181384 249.0
[M+NH4]+ 657.222483 236.2
[M+K]+ 678.151818 240.6
[M+H-H2O]+ 622.185920 231.0
[M+HCOO]- 684.186861 246.1
[M+CH3COO]- 698.202511 255.4
[M+Na-2H]- 660.163326 232.1
[M]+ 639.18811142 247.7
[M]- 639.18920858 247.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.