CID 3066423

110345-57-8

Structural Information

Molecular Formula
C20H25NO2
SMILES
C[C@@H]1C[C@]([C@H]2CCCC[C@@H]2N1C)(C#C)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H25NO2/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/h1,5-7,10-11,15,17-18H,8-9,12-14H2,2-3H3/t15-,17+,18+,20+/m1/s1
InChIKey
OZASKADSHMULPD-HYJFEMIMSA-N
Compound name
[(2R,4S,4aS,8aS)-4-ethynyl-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

311.18854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19582 177.0
[M+Na]+ 334.17776 188.6
[M+NH4]+ 329.22236 182.8
[M+K]+ 350.15170 176.3
[M-H]- 310.18126 172.4
[M+Na-2H]- 332.16321 179.8
[M]+ 311.18799 176.6
[M]- 311.18909 176.6
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.