CID 5487427

[3h]tiotropium

Structural Information

Molecular Formula
C19H22NO4S2
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

compound 2d structure
5
Annotation Hits

1776
References

37730
Patents

392.09903 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10631 171.2
[M+Na]+ 415.08825 181.0
[M-H]- 391.09175 180.0
[M+NH4]+ 410.13285 185.5
[M+K]+ 431.06219 173.6
[M+H-H2O]+ 375.09629 173.2
[M+HCOO]- 437.09723 177.8
[M+CH3COO]- 451.11288 207.7
[M+Na-2H]- 413.07370 175.6
[M]+ 392.09848 179.3
[M]- 392.09958 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.