Paliperidone (C23H27FN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F

InChI

InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3

InChIKey

PMXMIIMHBWHSKN-UHFFFAOYSA-N

Compound name

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-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]+	427.214006	206.8
[M+Na]+	449.195948	215.0
[M-H]-	425.199454	210.9
[M+NH4]+	444.240553	212.8
[M+K]+	465.169888	208.0
[M+H-H2O]+	409.203990	193.6
[M+HCOO]-	471.204931	215.1
[M+CH3COO]-	485.220581	213.5
[M+Na-2H]-	447.181396	204.6
[M]+	426.20618142	204.7
[M]-	426.20727858	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.214006

206.8

[M+Na]+

449.195948

215.0

[M-H]-

425.199454

210.9

[M+NH4]+

444.240553

212.8

[M+K]+

465.169888

208.0

[M+H-H2O]+

409.203990

193.6

[M+HCOO]-

471.204931

215.1

[M+CH3COO]-

485.220581

213.5

[M+Na-2H]-

447.181396

204.6

[M]+

426.20618142

204.7

[M]-

426.20727858

204.7

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

Paliperidone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe