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	197.7
[M+Na]+	449.20940	207.1
[M+NH4]+	444.25400	203.5
[M+K]+	465.18334	205.3
[M-H]-	425.21290	202.3
[M+Na-2H]-	447.19485	203.1
[M]+	426.21963	200.4
[M]-	426.22073	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.22746

197.7

[M+Na]+

449.20940

207.1

[M+NH4]+

444.25400

203.5

[M+K]+

465.18334

205.3

[M-H]-

425.21290

202.3

[M+Na-2H]-

447.19485

203.1

[M]+

426.21963

200.4

[M]-

426.22073

200.4

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