CID 209272

19653-55-5

Structural Information

Molecular Formula
C27H46N2
SMILES
C[N+]1(CCCCC1)CCCCCCC[N+]23CCC(CC2)C(C3)CC4=CC=CC=C4
InChI
InChI=1S/C27H46N2/c1-28(18-10-6-11-19-28)17-9-3-2-4-12-20-29-21-15-26(16-22-29)27(24-29)23-25-13-7-5-8-14-25/h5,7-8,13-14,26-27H,2-4,6,9-12,15-24H2,1H3/q+2
InChIKey
GFNJZVAXUOIFGD-UHFFFAOYSA-N
Compound name
3-benzyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.3661 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.37338 201.4
[M+Na]+ 421.35532 198.1
[M-H]- 397.35882 198.4
[M+NH4]+ 416.39992 215.9
[M+K]+ 437.32926 180.8
[M+H-H2O]+ 381.36336 192.6
[M+HCOO]- 443.36430 202.0
[M+CH3COO]- 457.37995 215.6
[M+Na-2H]- 419.34077 209.0
[M]+ 398.36555 194.7
[M]- 398.36665 194.7
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.