Fesoterodine (C26H37NO3)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC1=C(C=C(C=C1)CO)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2

InChI

InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1

InChIKey

DCCSDBARQIPTGU-HSZRJFAPSA-N

Compound name

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate

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]+	412.284616	206.8
[M+Na]+	434.266558	207.4
[M-H]-	410.270064	211.9
[M+NH4]+	429.311163	216.3
[M+K]+	450.240498	205.6
[M+H-H2O]+	394.274600	197.6
[M+HCOO]-	456.275541	222.8
[M+CH3COO]-	470.291191	234.8
[M+Na-2H]-	432.252006	200.3
[M]+	411.27679142	209.9
[M]-	411.27788858	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.284616

206.8

[M+Na]+

434.266558

207.4

[M-H]-

410.270064

211.9

[M+NH4]+

429.311163

216.3

[M+K]+

450.240498

205.6

[M+H-H2O]+

394.274600

197.6

[M+HCOO]-

456.275541

222.8

[M+CH3COO]-

470.291191

234.8

[M+Na-2H]-

432.252006

200.3

[M]+

411.27679142

209.9

[M]-

411.27788858

209.9

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

Fesoterodine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe