PubChemLite - Evogliptin (C19H26F3N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](CC2=CC(=C(C=C2F)F)F)N

InChI

InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1

InChIKey

LCDDAGSJHKEABN-MLGOLLRUSA-N

Compound name

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-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]+	402.19991	196.6
[M+Na]+	424.18185	201.7
[M-H]-	400.18535	194.2
[M+NH4]+	419.22645	203.8
[M+K]+	440.15579	196.7
[M+H-H2O]+	384.18989	185.3
[M+HCOO]-	446.19083	205.3
[M+CH3COO]-	460.20648	225.1
[M+Na-2H]-	422.16730	191.5
[M]+	401.19208	190.2
[M]-	401.19318	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.19991

196.6

[M+Na]+

424.18185

201.7

[M-H]-

400.18535

194.2

[M+NH4]+

419.22645

203.8

[M+K]+

440.15579

196.7

[M+H-H2O]+

384.18989

185.3

[M+HCOO]-

446.19083

205.3

[M+CH3COO]-

460.20648

225.1

[M+Na-2H]-

422.16730

191.5

[M]+

401.19208

190.2

[M]-

401.19318

190.2

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

Evogliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe