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 176.2
[M+Na]+ 334.17776 184.2
[M-H]- 310.18126 178.9
[M+NH4]+ 329.22236 190.3
[M+K]+ 350.15170 175.5
[M+H-H2O]+ 294.18580 162.1
[M+HCOO]- 356.18674 184.6
[M+CH3COO]- 370.20239 212.2
[M+Na-2H]- 332.16321 176.1
[M]+ 311.18799 166.6
[M]- 311.18909 166.6
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.