PubChemLite - Tiotropium (C19H22NO4S2)

Structural Information

Molecular Formula

SMILES

C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C

InChI

InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11?,12-,13+,16-,17+

InChIKey

LERNTVKEWCAPOY-FPISHFTHSA-N

Compound name

[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

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]+	393.10631	184.2
[M+Na]+	415.08825	196.4
[M+NH4]+	410.13285	195.6
[M+K]+	431.06219	192.9
[M-H]-	391.09175	195.7
[M+Na-2H]-	413.07370	190.6
[M]+	392.09848	191.7
[M]-	392.09958	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.10631

184.2

[M+Na]+

415.08825

196.4

[M+NH4]+

410.13285

195.6

[M+K]+

431.06219

192.9

[M-H]-

391.09175

195.7

[M+Na-2H]-

413.07370

190.6

[M]+

392.09848

191.7

[M]-

392.09958

191.7

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

Tiotropium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe