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 207.8
[M+Na]+ 435.21688 211.0
[M-H]- 411.22038 217.2
[M+NH4]+ 430.26148 220.5
[M+K]+ 451.19082 198.5
[M+H-H2O]+ 395.22492 198.4
[M+HCOO]- 457.22586 221.7
[M+CH3COO]- 471.24151 217.9
[M+Na-2H]- 433.20233 208.9
[M]+ 412.22711 203.1
[M]- 412.22821 203.1
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.