CID 118613788

Cofrogliptin

Structural Information

Molecular Formula
C18H19F5N4O3S
SMILES
CS(=O)(=O)N1C=C2CN(CC2=N1)[C@@H]3C[C@@H]([C@H](O[C@@H]3C(F)(F)F)C4=C(C=CC(=C4)F)F)N
InChI
InChI=1S/C18H19F5N4O3S/c1-31(28,29)27-7-9-6-26(8-14(9)25-27)15-5-13(24)16(30-17(15)18(21,22)23)11-4-10(19)2-3-12(11)20/h2-4,7,13,15-17H,5-6,8,24H2,1H3/t13-,15+,16+,17-/m0/s1
InChIKey
GUBOXFWNNXSQNH-SVGFKBNWSA-N
Compound name
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

466.1098 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.11708 203.6
[M+Na]+ 489.09902 207.4
[M+NH4]+ 484.14362 204.5
[M+K]+ 505.07296 206.1
[M-H]- 465.10252 199.4
[M+Na-2H]- 487.08447 201.8
[M]+ 466.10925 202.7
[M]- 466.11035 202.7
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

patents stripe