PubChemLite - Oxitropium (C19H26NO4)

Structural Information

Molecular Formula

SMILES

CC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C

InChI

InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1/t13?,14-,15-,16+,17-,18+,20?/m1/s1

InChIKey

NVOYVOBDTVTBDX-AGUVMIOSSA-N

Compound name

[(1S,2S,4R,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-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]+	333.19348	175.8
[M+Na]+	355.17542	189.4
[M+NH4]+	350.22002	186.5
[M+K]+	371.14936	185.6
[M-H]-	331.17892	186.9
[M+Na-2H]-	353.16087	181.3
[M]+	332.18565	182.4
[M]-	332.18675	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.19348

175.8

[M+Na]+

355.17542

189.4

[M+NH4]+

350.22002

186.5

[M+K]+

371.14936

185.6

[M-H]-

331.17892

186.9

[M+Na-2H]-

353.16087

181.3

[M]+

332.18565

182.4

[M]-

332.18675

182.4

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

Oxitropium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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