CID 3039905

4-quinolinol, decahydro-1,2-dimethyl-4-phenyl-, propionate, hydrochloride, (z)-

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]+ 316.22710 179.1
[M+Na]+ 338.20904 183.0
[M-H]- 314.21254 183.6
[M+NH4]+ 333.25364 194.9
[M+K]+ 354.18298 179.2
[M+H-H2O]+ 298.21708 170.2
[M+HCOO]- 360.21802 192.1
[M+CH3COO]- 374.23367 208.5
[M+Na-2H]- 336.19449 179.6
[M]+ 315.21927 175.0
[M]- 315.22037 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.