CID 444031

Darifenacin

Structural Information

Molecular Formula
C28H30N2O2
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

compound 2d structure
7
Annotation Hits

332
References

11778
Patents

426.23074 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.23802 203.3
[M+Na]+ 449.21996 205.4
[M-H]- 425.22346 214.5
[M+NH4]+ 444.26456 213.0
[M+K]+ 465.19390 200.2
[M+H-H2O]+ 409.22800 193.8
[M+HCOO]- 471.22894 218.6
[M+CH3COO]- 485.24459 210.8
[M+Na-2H]- 447.20541 201.5
[M]+ 426.23019 199.3
[M]- 426.23129 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.