Solifenacin (C23H26N2O2)

Structural Information

Molecular Formula

SMILES

C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5

InChI

InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1

InChIKey

FBOUYBDGKBSUES-VXKWHMMOSA-N

Compound name

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

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]+	363.206706	179.0
[M+Na]+	385.188648	179.3
[M-H]-	361.192154	178.1
[M+NH4]+	380.233253	192.4
[M+K]+	401.162588	173.9
[M+H-H2O]+	345.196690	166.9
[M+HCOO]-	407.197631	182.4
[M+CH3COO]-	421.213281	184.3
[M+Na-2H]-	383.174096	185.7
[M]+	362.19888142	175.7
[M]-	362.19997858	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.206706

179.0

[M+Na]+

385.188648

179.3

[M-H]-

361.192154

178.1

[M+NH4]+

380.233253

192.4

[M+K]+

401.162588

173.9

[M+H-H2O]+

345.196690

166.9

[M+HCOO]-

407.197631

182.4

[M+CH3COO]-

421.213281

184.3

[M+Na-2H]-

383.174096

185.7

[M]+

362.19888142

175.7

[M]-

362.19997858

175.7

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

Solifenacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe