CID 113802

Of-1651

Structural Information

Molecular Formula
C28H38N2O
SMILES
C1C[N+]2(CCC1C(C2)C3=CC=CC=C3)COC[N+]45CCC(CC4)C(C5)C6=CC=CC=C6
InChI
InChI=1S/C28H38N2O/c1-3-7-23(8-4-1)27-19-29(15-11-25(27)12-16-29)21-31-22-30-17-13-26(14-18-30)28(20-30)24-9-5-2-6-10-24/h1-10,25-28H,11-22H2/q+2
InChIKey
KOYJEESXMJVRGC-UHFFFAOYSA-N
Compound name
3-phenyl-1-[(3-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)methoxymethyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.2984 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.30568 180.8
[M+Na]+ 441.28762 175.1
[M-H]- 417.29112 175.2
[M+NH4]+ 436.33222 195.6
[M+K]+ 457.26156 158.7
[M+H-H2O]+ 401.29566 166.4
[M+HCOO]- 463.29660 174.1
[M+CH3COO]- 477.31225 181.3
[M+Na-2H]- 439.27307 192.7
[M]+ 418.29785 174.9
[M]- 418.29895 174.9
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.