CID 85470853

8-(p-cotylbenzyl)tropinium bromide benzoate

Structural Information

Molecular Formula
C30H42NO2
SMILES
CCCCCCCCC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C30H42NO2/c1-3-4-5-6-7-9-12-24-15-17-25(18-16-24)23-31(2)27-19-20-28(31)22-29(21-27)33-30(32)26-13-10-8-11-14-26/h8,10-11,13-18,27-29H,3-7,9,12,19-23H2,1-2H3/q+1/t27-,28+,29?,31?
InChIKey
JFZVSTXQWJJVPA-GGYNNTNKSA-N
Compound name
[(1S,5R)-8-methyl-8-[(4-octylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.32156 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32884 217.0
[M+Na]+ 471.31078 230.6
[M+NH4]+ 466.35538 227.4
[M+K]+ 487.28472 220.3
[M-H]- 447.31428 223.7
[M+Na-2H]- 469.29623 223.4
[M]+ 448.32101 221.4
[M]- 448.32211 221.4
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.