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]+ 341.22238 186.1
[M+Na]+ 363.20432 190.9
[M-H]- 339.20782 188.3
[M+NH4]+ 358.24892 197.0
[M+K]+ 379.17826 185.1
[M+H-H2O]+ 323.21236 176.1
[M+HCOO]- 385.21330 198.7
[M+CH3COO]- 399.22895 213.3
[M+Na-2H]- 361.18977 186.0
[M]+ 340.21455 184.1
[M]- 340.21565 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.