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 223.7
[M+Na]+ 495.36694 223.2
[M-H]- 471.37044 223.1
[M+NH4]+ 490.41154 231.5
[M+K]+ 511.34088 206.3
[M+H-H2O]+ 455.37498 212.8
[M+HCOO]- 517.37592 222.3
[M+CH3COO]- 531.39157 227.5
[M+Na-2H]- 493.35239 226.7
[M]+ 472.37717 214.9
[M]- 472.37827 214.9
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.