CID 3034034

Quinine

Structural Information

Molecular Formula
C20H24N2O2
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
InChI
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
InChIKey
LOUPRKONTZGTKE-WZBLMQSHSA-N
Compound name
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

16256
References

143037
Patents

324.18378 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.19106 175.9
[M+Na]+ 347.17300 178.9
[M-H]- 323.17650 171.9
[M+NH4]+ 342.21760 191.4
[M+K]+ 363.14694 173.6
[M+H-H2O]+ 307.18104 166.6
[M+HCOO]- 369.18198 180.3
[M+CH3COO]- 383.19763 182.3
[M+Na-2H]- 345.15845 182.9
[M]+ 324.18323 176.2
[M]- 324.18433 176.2
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.