PubChemLite - Omarigliptin (C17H20F2N4O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1C=C2CN(CC2=N1)[C@@H]3C[C@@H]([C@H](OC3)C4=C(C=CC(=C4)F)F)N

InChI

InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1

InChIKey

MKMPWKUAHLTIBJ-ISTRZQFTSA-N

Compound name

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine

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]+	399.12968	190.8
[M+Na]+	421.11162	200.3
[M-H]-	397.11512	196.3
[M+NH4]+	416.15622	201.7
[M+K]+	437.08556	195.7
[M+H-H2O]+	381.11966	182.3
[M+HCOO]-	443.12060	199.5
[M+CH3COO]-	457.13625	199.8
[M+Na-2H]-	419.09707	186.8
[M]+	398.12185	189.4
[M]-	398.12295	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.12968

190.8

[M+Na]+

421.11162

200.3

[M-H]-

397.11512

196.3

[M+NH4]+

416.15622

201.7

[M+K]+

437.08556

195.7

[M+H-H2O]+

381.11966

182.3

[M+HCOO]-

443.12060

199.5

[M+CH3COO]-

457.13625

199.8

[M+Na-2H]-

419.09707

186.8

[M]+

398.12185

189.4

[M]-

398.12295

189.4

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

Omarigliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe