CID 11516136

Gosogliptin

Structural Information

Molecular Formula
C17H24F2N6O
SMILES
C1CN(CC1(F)F)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)C4=NC=CC=N4
InChI
InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1
InChIKey
QWEWGXUTRTXFRF-KBPBESRZSA-N
Compound name
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

1314
Patents

366.19797 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.205246 186.5
[M+Na]+ 389.187188 190.2
[M-H]- 365.190694 186.7
[M+NH4]+ 384.231793 194.1
[M+K]+ 405.161128 184.5
[M+H-H2O]+ 349.195230 171.8
[M+HCOO]- 411.196171 191.9
[M+CH3COO]- 425.211821 191.7
[M+Na-2H]- 387.172636 180.1
[M]+ 366.19742142 174.3
[M]- 366.19851858 174.3
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