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

literature stripe

Patent stripe

patents stripe