PubChemLite - Teneligliptin (C22H30N6OS)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCSC4)C5=CC=CC=C5

InChI

InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1

InChIKey

WGRQANOPCQRCME-PMACEKPBSA-N

Compound name

[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

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]+	427.22746	200.6
[M+Na]+	449.20940	204.6
[M-H]-	425.21290	207.8
[M+NH4]+	444.25400	207.2
[M+K]+	465.18334	199.0
[M+H-H2O]+	409.21744	190.0
[M+HCOO]-	471.21838	205.1
[M+CH3COO]-	485.23403	206.4
[M+Na-2H]-	447.19485	188.3
[M]+	426.21963	194.0
[M]-	426.22073	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.22746

200.6

[M+Na]+

449.20940

204.6

[M-H]-

425.21290

207.8

[M+NH4]+

444.25400

207.2

[M+K]+

465.18334

199.0

[M+H-H2O]+

409.21744

190.0

[M+HCOO]-

471.21838

205.1

[M+CH3COO]-

485.23403

206.4

[M+Na-2H]-

447.19485

188.3

[M]+

426.21963

194.0

[M]-

426.22073

194.0

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

Teneligliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe