9-oh-risperidone (C23H27FN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N2CC(CCC2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F

InChI

InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3

InChIKey

ABWPQNZPAOAQSG-UHFFFAOYSA-N

Compound name

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-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]+	427.21401	206.8
[M+Na]+	449.19595	215.0
[M-H]-	425.19945	210.9
[M+NH4]+	444.24055	212.8
[M+K]+	465.16989	208.0
[M+H-H2O]+	409.20399	193.6
[M+HCOO]-	471.20493	215.1
[M+CH3COO]-	485.22058	213.5
[M+Na-2H]-	447.18140	204.6
[M]+	426.20618	204.7
[M]-	426.20728	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.21401

206.8

[M+Na]+

449.19595

215.0

[M-H]-

425.19945

210.9

[M+NH4]+

444.24055

212.8

[M+K]+

465.16989

208.0

[M+H-H2O]+

409.20399

193.6

[M+HCOO]-

471.20493

215.1

[M+CH3COO]-

485.22058

213.5

[M+Na-2H]-

447.18140

204.6

[M]+

426.20618

204.7

[M]-

426.20728

204.7

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

9-oh-risperidone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe