PubChemLite - Aclidinium (C26H30NO4S2)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5

InChI

InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1

InChIKey

ASMXXROZKSBQIH-VITNCHFBSA-N

Compound name

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-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]+	485.16890	206.2
[M+Na]+	507.15084	208.0
[M-H]-	483.15434	208.6
[M+NH4]+	502.19544	221.5
[M+K]+	523.12478	199.4
[M+H-H2O]+	467.15888	204.0
[M+HCOO]-	529.15982	206.7
[M+CH3COO]-	543.17547	211.7
[M+Na-2H]-	505.13629	214.7
[M]+	484.16107	212.8
[M]-	484.16217	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.16890

206.2

[M+Na]+

507.15084

208.0

[M-H]-

483.15434

208.6

[M+NH4]+

502.19544

221.5

[M+K]+

523.12478

199.4

[M+H-H2O]+

467.15888

204.0

[M+HCOO]-

529.15982

206.7

[M+CH3COO]-

543.17547

211.7

[M+Na-2H]-

505.13629

214.7

[M]+

484.16107

212.8

[M]-

484.16217

212.8

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

Aclidinium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe