(3h)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]+	393.106306	171.2
[M+Na]+	415.088248	181.0
[M-H]-	391.091754	180.0
[M+NH4]+	410.132853	185.5
[M+K]+	431.062188	173.6
[M+H-H2O]+	375.096290	173.2
[M+HCOO]-	437.097231	177.8
[M+CH3COO]-	451.112881	207.7
[M+Na-2H]-	413.073696	175.6
[M]+	392.09848142	179.3
[M]-	392.09957858	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.106306

171.2

[M+Na]+

415.088248

181.0

[M-H]-

391.091754

180.0

[M+NH4]+

410.132853

185.5

[M+K]+

431.062188

173.6

[M+H-H2O]+

375.096290

173.2

[M+HCOO]-

437.097231

177.8

[M+CH3COO]-

451.112881

207.7

[M+Na-2H]-

413.073696

175.6

[M]+

392.09848142

179.3

[M]-

392.09957858

179.3

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

(3h)tiotropium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe