PubChemLite - Ipratropium (C20H30NO3)

Structural Information

Molecular Formula

SMILES

CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C

InChI

InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21?

InChIKey

OEXHQOGQTVQTAT-BZQJJPTISA-N

Compound name

[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

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]+	333.22984	179.9
[M+Na]+	355.21178	190.5
[M+NH4]+	350.25638	189.6
[M+K]+	371.18572	185.4
[M-H]-	331.21528	182.6
[M+Na-2H]-	353.19723	183.6
[M]+	332.22201	182.4
[M]-	332.22311	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.22984

179.9

[M+Na]+

355.21178

190.5

[M+NH4]+

350.25638

189.6

[M+K]+

371.18572

185.4

[M-H]-

331.21528

182.6

[M+Na-2H]-

353.19723

183.6

[M]+

332.22201

182.4

[M]-

332.22311

182.4

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

Ipratropium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe