CID 113796

Of-1593

Structural Information

Molecular Formula
C20H38N2O
SMILES
CC1C[N+]2(CCC1CC2)CCOCC[N+]34CCC(CC3)C(C4)C
InChI
InChI=1S/C20H38N2O/c1-17-15-21(7-3-19(17)4-8-21)11-13-23-14-12-22-9-5-20(6-10-22)18(2)16-22/h17-20H,3-16H2,1-2H3/q+2
InChIKey
ZJACHKZOEMJQCY-UHFFFAOYSA-N
Compound name
3-methyl-1-[2-[2-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2984 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.30568 170.2
[M+Na]+ 345.28762 166.4
[M-H]- 321.29112 159.7
[M+NH4]+ 340.33222 190.5
[M+K]+ 361.26156 151.8
[M+H-H2O]+ 305.29566 161.8
[M+HCOO]- 367.29660 163.5
[M+CH3COO]- 381.31225 209.2
[M+Na-2H]- 343.27307 182.5
[M]+ 322.29785 167.1
[M]- 322.29895 167.1
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.