PubChemLite - Carmegliptin (C20H28FN3O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2[C@@H]3C[C@@H]([C@H](CN3CCC2=C1)N4C[C@H](CC4=O)CF)N)OC

InChI

InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1

InChIKey

GUYMHFIHHOEFOA-ZCPGHIKRSA-N

Compound name

(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one

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]+	378.21874	192.5
[M+Na]+	400.20068	198.3
[M-H]-	376.20418	195.5
[M+NH4]+	395.24528	205.2
[M+K]+	416.17462	193.0
[M+H-H2O]+	360.20872	182.4
[M+HCOO]-	422.20966	203.4
[M+CH3COO]-	436.22531	223.9
[M+Na-2H]-	398.18613	188.6
[M]+	377.21091	187.9
[M]-	377.21201	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.21874

192.5

[M+Na]+

400.20068

198.3

[M-H]-

376.20418

195.5

[M+NH4]+

395.24528

205.2

[M+K]+

416.17462

193.0

[M+H-H2O]+

360.20872

182.4

[M+HCOO]-

422.20966

203.4

[M+CH3COO]-

436.22531

223.9

[M+Na-2H]-

398.18613

188.6

[M]+

377.21091

187.9

[M]-

377.21201

187.9

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

Carmegliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe