CID 118753012

Sipoglitazar g2

Structural Information

Molecular Formula
C31H33N3O10S
SMILES
CCOC1=NN(C=C1CCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)C(=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)43-27-25(37)24(36)26(30(38)39)44-31(27)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/h3-9,11-12,15,17,24-27,31,36-37,40H,2,10,13-14,16H2,1H3,(H,38,39)/t24-,25-,26-,27+,31-/m0/s1
InChIKey
UFGMLQSHMICSKE-LUOFYKQISA-N
Compound name
(2S,3S,4S,5R,6S)-5-[3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoyloxy]-3,4,6-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]+ 640.19594 240.2
[M+Na]+ 662.17788 242.2
[M-H]- 638.18138 249.0
[M+NH4]+ 657.22248 236.2
[M+K]+ 678.15182 240.6
[M+H-H2O]+ 622.18592 231.0
[M+HCOO]- 684.18686 246.1
[M+CH3COO]- 698.20251 255.4
[M+Na-2H]- 660.16333 232.1
[M]+ 639.18811 247.7
[M]- 639.18921 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.