CID 3063455

Quinuclidinium, 1,1'-pentamethylenebis(3-methyl-, diiodide

Structural Information

Molecular Formula
C21H40N2
SMILES
CC1C[N+]2(CCC1CC2)CCCCC[N+]34CCC(CC3)C(C4)C
InChI
InChI=1S/C21H40N2/c1-18-16-22(12-6-20(18)7-13-22)10-4-3-5-11-23-14-8-21(9-15-23)19(2)17-23/h18-21H,3-17H2,1-2H3/q+2
InChIKey
CNRCXCGECSBNHX-UHFFFAOYSA-N
Compound name
3-methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.31915 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.326426 171.7
[M+Na]+ 343.308368 167.6
[M-H]- 319.311874 161.0
[M+NH4]+ 338.352973 192.0
[M+K]+ 359.282308 152.2
[M+H-H2O]+ 303.316410 163.0
[M+HCOO]- 365.317351 164.6
[M+CH3COO]- 379.333001 210.1
[M+Na-2H]- 341.293816 183.0
[M]+ 320.31860142 167.4
[M]- 320.31969858 167.4
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.