CID 3035297

N 718

Structural Information

Molecular Formula
C28H36NO2
SMILES
C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C5CCCCC5
InChI
InChI=1S/C28H36NO2/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/h3,6-7,10-15,22,25-27H,2,4-5,8-9,16-20H2,1H3/q+1/t25-,26+,27?,29?
InChIKey
DTSFMMWEUHTVLU-RUNGFNRWSA-N
Compound name
[(1R,5S)-8-[(4-cyclohexylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.2746 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.28188 209.8
[M+Na]+ 441.26382 210.0
[M-H]- 417.26732 217.9
[M+NH4]+ 436.30842 222.0
[M+K]+ 457.23776 197.9
[M+H-H2O]+ 401.27186 200.5
[M+HCOO]- 463.27280 219.5
[M+CH3COO]- 477.28845 219.0
[M+Na-2H]- 439.24927 208.0
[M]+ 418.27405 200.9
[M]- 418.27515 200.9
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.