PubChemLite - Besigliptin (C18H28FN5O2)

Structural Information

Molecular Formula

SMILES

CC1(C[C@@H]2CN(C[C@@H]2C1)C(=O)N(C)C)NCC(=O)N3C[C@H](C[C@H]3C#N)F

InChI

InChI=1S/C18H28FN5O2/c1-18(21-8-16(25)24-11-14(19)4-15(24)7-20)5-12-9-23(10-13(12)6-18)17(26)22(2)3/h12-15,21H,4-6,8-11H2,1-3H3/t12-,13+,14-,15-,18?/m0/s1

InChIKey

WWRKIQZKFGMESZ-NGLFPRHISA-N

Compound name

(3aR,6aS)-5-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

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]+	366.23000	183.4
[M+Na]+	388.21194	189.4
[M-H]-	364.21544	186.4
[M+NH4]+	383.25654	199.1
[M+K]+	404.18588	184.6
[M+H-H2O]+	348.21998	168.8
[M+HCOO]-	410.22092	195.8
[M+CH3COO]-	424.23657	230.4
[M+Na-2H]-	386.19739	177.5
[M]+	365.22217	174.8
[M]-	365.22327	174.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.23000

183.4

[M+Na]+

388.21194

189.4

[M-H]-

364.21544

186.4

[M+NH4]+

383.25654

199.1

[M+K]+

404.18588

184.6

[M+H-H2O]+

348.21998

168.8

[M+HCOO]-

410.22092

195.8

[M+CH3COO]-

424.23657

230.4

[M+Na-2H]-

386.19739

177.5

[M]+

365.22217

174.8

[M]-

365.22327

174.8

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

Besigliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe