CID 46209133

Omarigliptin

Structural Information

Molecular Formula
C17H20F2N4O3S
SMILES
CS(=O)(=O)N1C=C2CN(CC2=N1)[C@@H]3C[C@@H]([C@H](OC3)C4=C(C=CC(=C4)F)F)N
InChI
InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
InChIKey
MKMPWKUAHLTIBJ-ISTRZQFTSA-N
Compound name
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

59
References

2583
Patents

398.1224 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12968 191.4
[M+Na]+ 421.11162 199.5
[M+NH4]+ 416.15622 195.8
[M+K]+ 437.08556 197.4
[M-H]- 397.11512 192.3
[M+Na-2H]- 419.09707 192.6
[M]+ 398.12185 192.8
[M]- 398.12295 192.8
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