CID 3068236

3-(3(s)-ethenyl-1-methyl-4(r)-piperidyl)-1-(6-methoxy-4-quinolyl)-1(s)-propanol 2hcl

Structural Information

Molecular Formula
C21H28N2O2
SMILES
CN1CC[C@@H]([C@H](C1)C=C)CC[C@@H](C2=C3C=C(C=CC3=NC=C2)OC)O
InChI
InChI=1S/C21H28N2O2/c1-4-15-14-23(2)12-10-16(15)5-8-21(24)18-9-11-22-20-7-6-17(25-3)13-19(18)20/h4,6-7,9,11,13,15-16,21,24H,1,5,8,10,12,14H2,2-3H3/t15-,16-,21-/m0/s1
InChIKey
BJWGCMMVBBICEE-QYWGDWMGSA-N
Compound name
(1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

340.2151 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.222376 186.1
[M+Na]+ 363.204318 190.9
[M-H]- 339.207824 188.3
[M+NH4]+ 358.248923 197.0
[M+K]+ 379.178258 185.1
[M+H-H2O]+ 323.212360 176.1
[M+HCOO]- 385.213301 198.7
[M+CH3COO]- 399.228951 213.3
[M+Na-2H]- 361.189766 186.0
[M]+ 340.21455142 184.1
[M]- 340.21564858 184.1
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.