CID 11953153

Gemigliptin

Structural Information

Molecular Formula
C18H19F8N5O2
SMILES
C1CC(CN(C1=O)C[C@H](CC(=O)N2CCC3=C(C2)N=C(N=C3C(F)(F)F)C(F)(F)F)N)(F)F
InChI
InChI=1S/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/t9-/m0/s1
InChIKey
ZWPRRQZNBDYKLH-VIFPVBQESA-N
Compound name
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

77
References

3776
Patents

489.1411 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.14838 189.5
[M+Na]+ 512.13032 190.2
[M+NH4]+ 507.17492 188.6
[M+K]+ 528.10426 188.0
[M-H]- 488.13382 181.8
[M+Na-2H]- 510.11577 187.7
[M]+ 489.14055 186.8
[M]- 489.14165 186.8
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