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
[(1R,5S)-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 221.4
[M+Na]+ 471.31078 222.6
[M-H]- 447.31428 226.7
[M+NH4]+ 466.35538 233.4
[M+K]+ 487.28472 209.9
[M+H-H2O]+ 431.31882 212.9
[M+HCOO]- 493.31976 233.4
[M+CH3COO]- 507.33541 227.4
[M+Na-2H]- 469.29623 219.7
[M]+ 448.32101 220.0
[M]- 448.32211 220.0
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.