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]+ 321.32643 171.7
[M+Na]+ 343.30837 167.6
[M-H]- 319.31187 161.0
[M+NH4]+ 338.35297 192.0
[M+K]+ 359.28231 152.2
[M+H-H2O]+ 303.31641 163.0
[M+HCOO]- 365.31735 164.6
[M+CH3COO]- 379.33300 210.1
[M+Na-2H]- 341.29382 183.0
[M]+ 320.31860 167.4
[M]- 320.31970 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.