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 213.2
[M+Na]+ 589.37642 204.1
[M-H]- 565.37992 208.6
[M+NH4]+ 584.42102 221.3
[M+K]+ 605.35036 187.3
[M+H-H2O]+ 549.38446 194.9
[M+HCOO]- 611.38540 204.0
[M+CH3COO]- 625.40105 210.2
[M+Na-2H]- 587.36187 221.6
[M]+ 566.38665 208.1
[M]- 566.38775 208.1
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.