PubChemLite - Belaperidone (C22H22FN3O2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2CN(C[C@@H]2[C@H]1C3=CC=C(C=C3)F)CCN4C(=O)C5=CC=CC=C5NC4=O

InChI

InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1

InChIKey

XLJWJFKYRFPJSD-LZQZEXGQSA-N

Compound name

3-[2-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-1H-quinazoline-2,4-dione

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]+	380.17690	189.5
[M+Na]+	402.15884	197.6
[M-H]-	378.16234	194.2
[M+NH4]+	397.20344	194.1
[M+K]+	418.13278	192.5
[M+H-H2O]+	362.16688	173.0
[M+HCOO]-	424.16782	202.0
[M+CH3COO]-	438.18347	197.6
[M+Na-2H]-	400.14429	188.9
[M]+	379.16907	196.0
[M]-	379.17017	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.17690

189.5

[M+Na]+

402.15884

197.6

[M-H]-

378.16234

194.2

[M+NH4]+

397.20344

194.1

[M+K]+

418.13278

192.5

[M+H-H2O]+

362.16688

173.0

[M+HCOO]-

424.16782

202.0

[M+CH3COO]-

438.18347

197.6

[M+Na-2H]-

400.14429

188.9

[M]+

379.16907

196.0

[M]-

379.17017

196.0

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

Belaperidone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe