PubChemLite - Pimavanserin (C25H34FN3O2)

Structural Information

Molecular Formula

SMILES

CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C

InChI

InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)

InChIKey

RKEWSXXUOLRFBX-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea

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]+	428.27080	207.5
[M+Na]+	450.25274	208.2
[M-H]-	426.25624	213.8
[M+NH4]+	445.29734	215.1
[M+K]+	466.22668	204.3
[M+H-H2O]+	410.26078	194.9
[M+HCOO]-	472.26172	223.7
[M+CH3COO]-	486.27737	237.4
[M+Na-2H]-	448.23819	204.5
[M]+	427.26297	204.6
[M]-	427.26407	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.27080

207.5

[M+Na]+

450.25274

208.2

[M-H]-

426.25624

213.8

[M+NH4]+

445.29734

215.1

[M+K]+

466.22668

204.3

[M+H-H2O]+

410.26078

194.9

[M+HCOO]-

472.26172

223.7

[M+CH3COO]-

486.27737

237.4

[M+Na-2H]-

448.23819

204.5

[M]+

427.26297

204.6

[M]-

427.26407

204.6

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

Pimavanserin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe