CID 20055089

Ethybenztropine

Structural Information

Molecular Formula

C₂₂H₂₇NO

SMILES

CCN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20+,21?

InChIKey

PHTMLLGDZBZXMW-WCRBZPEASA-N

Compound name

(1S,5R)-3-benzhydryloxy-8-ethyl-8-azabicyclo[3.2.1]octane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 12
References: 696
Patents: 321.20926 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

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]+	322.216536	179.8
[M+Na]+	344.198478	183.0
[M-H]-	320.201984	186.0
[M+NH4]+	339.243083	195.1
[M+K]+	360.172418	177.6
[M+H-H2O]+	304.206520	170.1
[M+HCOO]-	366.207461	195.1
[M+CH3COO]-	380.223111	188.7
[M+Na-2H]-	342.183926	180.1
[M]+	321.20871142	176.5
[M]-	321.20980858	176.5

Literature stripe

literature stripe

Patent stripe

patents stripe