CID 28709

3-aza-9-azoniabicyclo(3.3.1)nonane, 9,9'-heptamethylenebis(3-benzyl-9-methyl-, diiodide

Structural Information

Molecular Formula
C37H58N4
SMILES
C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C
InChI
InChI=1S/C37H58N4/c1-40(34-20-14-21-35(40)29-38(28-34)26-32-16-8-6-9-17-32)24-12-4-3-5-13-25-41(2)36-22-15-23-37(41)31-39(30-36)27-33-18-10-7-11-19-33/h6-11,16-19,34-37H,3-5,12-15,20-31H2,1-2H3/q+2
InChIKey
YBOQWKAFRUSUQW-UHFFFAOYSA-N
Compound name
3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.4661 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.47338 249.7
[M+Na]+ 581.45532 245.4
[M-H]- 557.45882 249.8
[M+NH4]+ 576.49992 252.6
[M+K]+ 597.42926 224.8
[M+H-H2O]+ 541.46336 234.2
[M+HCOO]- 603.46430 245.8
[M+CH3COO]- 617.47995 243.5
[M+Na-2H]- 579.44077 249.2
[M]+ 558.46555 237.3
[M]- 558.46665 237.3
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.