CID 59685

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

Structural Information

Molecular Formula
C24H48N4
SMILES
C[N+]1(C2CCCC1CN(C2)CCCCCCN3CC4CCCC(C3)[N+]4(C)C)C
InChI
InChI=1S/C24H48N4/c1-27(2)21-11-9-12-22(27)18-25(17-21)15-7-5-6-8-16-26-19-23-13-10-14-24(20-26)28(23,3)4/h21-24H,5-20H2,1-4H3/q+2
InChIKey
UFWCMKRAKWIBSY-UHFFFAOYSA-N
Compound name
3-[6-(9,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-3-yl)hexyl]-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

392.3879 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.39518 203.4
[M+Na]+ 415.37712 203.4
[M-H]- 391.38062 199.9
[M+NH4]+ 410.42172 215.3
[M+K]+ 431.35106 186.7
[M+H-H2O]+ 375.38516 195.3
[M+HCOO]- 437.38610 202.2
[M+CH3COO]- 451.40175 215.2
[M+Na-2H]- 413.36257 206.8
[M]+ 392.38735 193.1
[M]- 392.38845 193.1
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.