PubChemLite - Gemigliptin (C18H19F8N5O2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	490.14838	213.3
[M+Na]+	512.13032	220.6
[M-H]-	488.13382	204.3
[M+NH4]+	507.17492	217.4
[M+K]+	528.10426	213.9
[M+H-H2O]+	472.13836	197.3
[M+HCOO]-	534.13930	210.8
[M+CH3COO]-	548.15495	238.9
[M+Na-2H]-	510.11577	209.9
[M]+	489.14055	198.0
[M]-	489.14165	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.14838

213.3

[M+Na]+

512.13032

220.6

[M-H]-

488.13382

204.3

[M+NH4]+

507.17492

217.4

[M+K]+

528.10426

213.9

[M+H-H2O]+

472.13836

197.3

[M+HCOO]-

534.13930

210.8

[M+CH3COO]-

548.15495

238.9

[M+Na-2H]-

510.11577

209.9

[M]+

489.14055

198.0

[M]-

489.14165

198.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Gemigliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe