CID 3066429

110345-60-3

Structural Information

Molecular Formula
C20H27NO2
SMILES
C[C@@H]1C[C@]([C@H]2CCCC[C@@H]2N1C)(C=C)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H27NO2/c1-4-20(23-19(22)16-10-6-5-7-11-16)14-15(2)21(3)18-13-9-8-12-17(18)20/h4-7,10-11,15,17-18H,1,8-9,12-14H2,2-3H3/t15-,17+,18+,20+/m1/s1
InChIKey
BXTDNYCYCRUKDP-HYJFEMIMSA-N
Compound name
[(2R,4R,4aS,8aS)-4-ethenyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.2042 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.21148 177.8
[M+Na]+ 336.19342 182.0
[M-H]- 312.19692 182.3
[M+NH4]+ 331.23802 193.6
[M+K]+ 352.16736 177.5
[M+H-H2O]+ 296.20146 168.9
[M+HCOO]- 358.20240 191.0
[M+CH3COO]- 372.21805 207.7
[M+Na-2H]- 334.17887 178.3
[M]+ 313.20365 173.0
[M]- 313.20475 173.0
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.