PubChemLite - 1,1'-hexamethylenebis(3-phenylquinuclidinium bromide) (C32H46N2)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCC1C(C2)C3=CC=CC=C3)CCCCCC[N+]45CCC(CC4)C(C5)C6=CC=CC=C6

InChI

InChI=1S/C32H46N2/c1(9-19-33-21-15-29(16-22-33)31(25-33)27-11-5-3-6-12-27)2-10-20-34-23-17-30(18-24-34)32(26-34)28-13-7-4-8-14-28/h3-8,11-14,29-32H,1-2,9-10,15-26H2/q+2

InChIKey

QIZIPGYLZFNUTO-UHFFFAOYSA-N

Compound name

3-phenyl-1-[6-(3-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane

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]+	459.37338	194.5
[M+Na]+	481.35532	187.2
[M-H]-	457.35882	188.0
[M+NH4]+	476.39992	207.7
[M+K]+	497.32926	169.5
[M+H-H2O]+	441.36336	179.2
[M+HCOO]-	503.36430	186.3
[M+CH3COO]-	517.37995	193.4
[M+Na-2H]-	479.34077	203.8
[M]+	458.36555	188.0
[M]-	458.36665	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.37338

194.5

[M+Na]+

481.35532

187.2

[M-H]-

457.35882

188.0

[M+NH4]+

476.39992

207.7

[M+K]+

497.32926

169.5

[M+H-H2O]+

441.36336

179.2

[M+HCOO]-

503.36430

186.3

[M+CH3COO]-

517.37995

193.4

[M+Na-2H]-

479.34077

203.8

[M]+

458.36555

188.0

[M]-

458.36665

188.0

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

1,1'-hexamethylenebis(3-phenylquinuclidinium bromide)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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