CID 209274

3-benzyl-1-(9-(1-methylpiperidinio)nonyl)quinuclidinium, dibromide

Structural Information

Molecular Formula
C29H50N2
SMILES
C[N+]1(CCCCC1)CCCCCCCCC[N+]23CCC(CC2)C(C3)CC4=CC=CC=C4
InChI
InChI=1S/C29H50N2/c1-30(20-12-8-13-21-30)19-11-5-3-2-4-6-14-22-31-23-17-28(18-24-31)29(26-31)25-27-15-9-7-10-16-27/h7,9-10,15-16,28-29H,2-6,8,11-14,17-26H2,1H3/q+2
InChIKey
SSSCFRCGGKRDIV-UHFFFAOYSA-N
Compound name
3-benzyl-1-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3974 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.40468 210.0
[M+Na]+ 449.38662 205.8
[M-H]- 425.39012 206.5
[M+NH4]+ 444.43122 223.4
[M+K]+ 465.36056 188.1
[M+H-H2O]+ 409.39466 200.8
[M+HCOO]- 471.39560 209.9
[M+CH3COO]- 485.41125 221.1
[M+Na-2H]- 447.37207 216.5
[M]+ 426.39685 203.9
[M]- 426.39795 203.9
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.