PubChemLite - Alogliptin (C18H21N5O2)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N

InChI

InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1

InChIKey

ZSBOMTDTBDDKMP-OAHLLOKOSA-N

Compound name

2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

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]+	340.17681	183.9
[M+Na]+	362.15875	196.9
[M+NH4]+	357.20335	186.1
[M+K]+	378.13269	186.9
[M-H]-	338.16225	180.5
[M+Na-2H]-	360.14420	187.7
[M]+	339.16898	183.8
[M]-	339.17008	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.17681

183.9

[M+Na]+

362.15875

196.9

[M+NH4]+

357.20335

186.1

[M+K]+

378.13269

186.9

[M-H]-

338.16225

180.5

[M+Na-2H]-

360.14420

187.7

[M]+

339.16898

183.8

[M]-

339.17008

183.8

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

Alogliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe