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]+ 314.211476 177.8
[M+Na]+ 336.193418 182.0
[M-H]- 312.196924 182.3
[M+NH4]+ 331.238023 193.6
[M+K]+ 352.167358 177.5
[M+H-H2O]+ 296.201460 168.9
[M+HCOO]- 358.202401 191.0
[M+CH3COO]- 372.218051 207.7
[M+Na-2H]- 334.178866 178.3
[M]+ 313.20365142 173.0
[M]- 313.20474858 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.