Darifenacin (C28H30N2O2)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5

InChI

InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1

InChIKey

HXGBXQDTNZMWGS-RUZDIDTESA-N

Compound name

2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

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]+	427.238016	203.3
[M+Na]+	449.219958	205.4
[M-H]-	425.223464	214.5
[M+NH4]+	444.264563	213.0
[M+K]+	465.193898	200.2
[M+H-H2O]+	409.228000	193.8
[M+HCOO]-	471.228941	218.6
[M+CH3COO]-	485.244591	210.8
[M+Na-2H]-	447.205406	201.5
[M]+	426.23019142	199.3
[M]-	426.23128858	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.238016

203.3

[M+Na]+

449.219958

205.4

[M-H]-

425.223464

214.5

[M+NH4]+

444.264563

213.0

[M+K]+

465.193898

200.2

[M+H-H2O]+

409.228000

193.8

[M+HCOO]-

471.228941

218.6

[M+CH3COO]-

485.244591

210.8

[M+Na-2H]-

447.205406

201.5

[M]+

426.23019142

199.3

[M]-

426.23128858

199.3

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

Darifenacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe