CID 121349

N 361

Structural Information

Molecular Formula
C28H30NO2
SMILES
C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H30NO2/c1-29(20-21-12-14-23(15-13-21)22-8-4-2-5-9-22)25-16-17-26(29)19-27(18-25)31-28(30)24-10-6-3-7-11-24/h2-15,25-27H,16-20H2,1H3/q+1/t25-,26+,27?,29?
InChIKey
QXOLAOMVPBCLSR-RUNGFNRWSA-N
Compound name
[(1R,5S)-8-methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.22766 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.23494 202.8
[M+Na]+ 435.21688 219.7
[M+NH4]+ 430.26148 214.7
[M+K]+ 451.19082 209.4
[M-H]- 411.22038 212.4
[M+Na-2H]- 433.20233 213.7
[M]+ 412.22711 208.7
[M]- 412.22821 208.7
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.