PubChemLite - Linagliptin (C25H28N8O2)

Structural Information

Molecular Formula

SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

InChI

InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1

InChIKey

LTXREWYXXSTFRX-QGZVFWFLSA-N

Compound name

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

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]+	473.24080	221.7
[M+Na]+	495.22274	236.6
[M+NH4]+	490.26734	222.2
[M+K]+	511.19668	227.5
[M-H]-	471.22624	216.7
[M+Na-2H]-	493.20819	222.3
[M]+	472.23297	221.5
[M]-	472.23407	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.24080

221.7

[M+Na]+

495.22274

236.6

[M+NH4]+

490.26734

222.2

[M+K]+

511.19668

227.5

[M-H]-

471.22624

216.7

[M+Na-2H]-

493.20819

222.3

[M]+

472.23297

221.5

[M]-

472.23407

221.5

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

Linagliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe