CID 59644

3-aza-9-azoniabicyclo(3.3.1)nonane, 3,3'-pentamethylenebis(9,9-dimethyl-, diiodide

Structural Information

Molecular Formula
C23H46N4
SMILES
C[N+]1(C2CCCC1CN(C2)CCCCCN3CC4CCCC(C3)[N+]4(C)C)C
InChI
InChI=1S/C23H46N4/c1-26(2)20-10-8-11-21(26)17-24(16-20)14-6-5-7-15-25-18-22-12-9-13-23(19-25)27(22,3)4/h20-23H,5-19H2,1-4H3/q+2
InChIKey
BKSVGSYXMLCENO-UHFFFAOYSA-N
Compound name
3-[5-(9,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-3-yl)pentyl]-9,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.37225 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.37953 199.2
[M+Na]+ 401.36147 199.7
[M-H]- 377.36497 195.9
[M+NH4]+ 396.40607 211.7
[M+K]+ 417.33541 183.2
[M+H-H2O]+ 361.36951 191.3
[M+HCOO]- 423.37045 198.4
[M+CH3COO]- 437.38610 212.4
[M+Na-2H]- 399.34692 203.1
[M]+ 378.37170 188.6
[M]- 378.37280 188.6
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.