PubChemLite - Piragliatin (C19H20ClN3O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=C(C=C(C=C1)[C@@H](C[C@H]2CCC(=O)C2)C(=O)NC3=NC=CN=C3)Cl

InChI

InChI=1S/C19H20ClN3O4S/c1-28(26,27)17-5-3-13(10-16(17)20)15(9-12-2-4-14(24)8-12)19(25)23-18-11-21-6-7-22-18/h3,5-7,10-12,15H,2,4,8-9H2,1H3,(H,22,23,25)/t12-,15+/m0/s1

InChIKey

XEANIURBPHCHMG-SWLSCSKDSA-N

Compound name

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-pyrazin-2-ylpropanamide

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]+	422.09358	196.5
[M+Na]+	444.07552	203.0
[M-H]-	420.07902	203.9
[M+NH4]+	439.12012	206.3
[M+K]+	460.04946	197.4
[M+H-H2O]+	404.08356	188.3
[M+HCOO]-	466.08450	205.4
[M+CH3COO]-	480.10015	221.1
[M+Na-2H]-	442.06097	194.9
[M]+	421.08575	199.9
[M]-	421.08685	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.09358

196.5

[M+Na]+

444.07552

203.0

[M-H]-

420.07902

203.9

[M+NH4]+

439.12012

206.3

[M+K]+

460.04946

197.4

[M+H-H2O]+

404.08356

188.3

[M+HCOO]-

466.08450

205.4

[M+CH3COO]-

480.10015

221.1

[M+Na-2H]-

442.06097

194.9

[M]+

421.08575

199.9

[M]-

421.08685

199.9

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

Piragliatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe