CID 205022

1,1'-(m-phenylenebis(oxyethylene))bis(3-benzylquinuclidinium), dibromide

Structural Information

Molecular Formula
C38H50N2O2
SMILES
C1C[N+]2(CCC1C(C2)CC3=CC=CC=C3)CCOC4=CC(=CC=C4)OCC[N+]56CCC(CC5)C(C6)CC7=CC=CC=C7
InChI
InChI=1S/C38H50N2O2/c1-3-8-31(9-4-1)26-35-29-39(18-14-33(35)15-19-39)22-24-41-37-12-7-13-38(28-37)42-25-23-40-20-16-34(17-21-40)36(30-40)27-32-10-5-2-6-11-32/h1-13,28,33-36H,14-27,29-30H2/q+2
InChIKey
KYPABIATIYFPND-UHFFFAOYSA-N
Compound name
3-benzyl-1-[2-[3-[2-(3-benzyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.3872 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.39448 233.7
[M+Na]+ 589.37642 248.9
[M+NH4]+ 584.42102 248.9
[M+K]+ 605.35036 233.2
[M-H]- 565.37992 239.8
[M+Na-2H]- 587.36187 234.2
[M]+ 566.38665 238.8
[M]- 566.38775 238.8
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.