CID 3039905

51368-78-6

Structural Information

Molecular Formula
C20H29NO2
SMILES
CC[C@]1(C[C@H]([C@@H]2CCCC[C@H]2N1C)C(=O)OC3=CC=CC=C3)C
InChI
InChI=1S/C20H29NO2/c1-4-20(2)14-17(16-12-8-9-13-18(16)21(20)3)19(22)23-15-10-6-5-7-11-15/h5-7,10-11,16-18H,4,8-9,12-14H2,1-3H3/t16-,17+,18+,20-/m0/s1
InChIKey
MLOVDOIAADFLLH-XFKSJGNHSA-N
Compound name
phenyl (2S,4R,4aS,8aR)-2-ethyl-1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.21982 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.227096 179.1
[M+Na]+ 338.209038 183.0
[M-H]- 314.212544 183.6
[M+NH4]+ 333.253643 194.9
[M+K]+ 354.182978 179.2
[M+H-H2O]+ 298.217080 170.2
[M+HCOO]- 360.218021 192.1
[M+CH3COO]- 374.233671 208.5
[M+Na-2H]- 336.194486 179.6
[M]+ 315.21927142 175.0
[M]- 315.22036858 175.0
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.