CID 30099

3-aza-9-azoniabicyclo(3.3.1)nonane, 3,3'-(m-phenylenebis(oxyethylene))bis(9,9-dimethyl-, diiodide

Structural Information

Molecular Formula
C28H48N4O2
SMILES
C[N+]1(C2CCCC1CN(C2)CCOC3=CC(=CC=C3)OCCN4CC5CCCC(C4)[N+]5(C)C)C
InChI
InChI=1S/C28H48N4O2/c1-31(2)23-8-5-9-24(31)20-29(19-23)14-16-33-27-12-7-13-28(18-27)34-17-15-30-21-25-10-6-11-26(22-30)32(25,3)4/h7,12-13,18,23-26H,5-6,8-11,14-17,19-22H2,1-4H3/q+2
InChIKey
OWQXZCPZDMXSOS-UHFFFAOYSA-N
Compound name
3-[2-[3-[2-(9,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-3-yl)ethoxy]phenoxy]ethyl]-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

472.37772 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.38500 222.7
[M+Na]+ 495.36694 237.1
[M+NH4]+ 490.41154 234.8
[M+K]+ 511.34088 224.7
[M-H]- 471.37044 229.1
[M+Na-2H]- 493.35239 227.0
[M]+ 472.37717 227.5
[M]- 472.37827 227.5
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.