PubChemLite - (r)-1-(2-oxo-2-(pyridin-2-ylamino)ethyl)-3-((1-phenylcycloheptane-1-carbonyl)oxy)quinuclidin-1-ium bromide (C28H36N3O3)

Structural Information

Molecular Formula

SMILES

C1CCCC(CC1)(C2=CC=CC=C2)C(=O)O[C@H]3C[N+]4(CCC3CC4)CC(=O)NC5=CC=CC=N5

InChI

InChI=1S/C28H35N3O3/c32-26(30-25-12-6-9-17-29-25)21-31-18-13-22(14-19-31)24(20-31)34-27(33)28(15-7-1-2-8-16-28)23-10-4-3-5-11-23/h3-6,9-12,17,22,24H,1-2,7-8,13-16,18-21H2/p+1/t22?,24-,31?/m0/s1

InChIKey

WZKCUYWQFWEJSC-AKFGGTECSA-O

Compound name

[(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

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]+	463.28295	210.5
[M+Na]+	485.26489	208.8
[M-H]-	461.26839	212.8
[M+NH4]+	480.30949	221.5
[M+K]+	501.23883	200.1
[M+H-H2O]+	445.27293	200.8
[M+HCOO]-	507.27387	213.4
[M+CH3COO]-	521.28952	213.2
[M+Na-2H]-	483.25034	217.8
[M]+	462.27512	202.4
[M]-	462.27622	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.28295

210.5

[M+Na]+

485.26489

208.8

[M-H]-

461.26839

212.8

[M+NH4]+

480.30949

221.5

[M+K]+

501.23883

200.1

[M+H-H2O]+

445.27293

200.8

[M+HCOO]-

507.27387

213.4

[M+CH3COO]-

521.28952

213.2

[M+Na-2H]-

483.25034

217.8

[M]+

462.27512

202.4

[M]-

462.27622

202.4

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

(r)-1-(2-oxo-2-(pyridin-2-ylamino)ethyl)-3-((1-phenylcycloheptane-1-carbonyl)oxy)quinuclidin-1-ium bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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