CID 23620732

Quinine, methochloride

Structural Information

Molecular Formula
C21H27N2O2
SMILES
C[N@@+]12CC[C@@H](C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)[C@H](C2)C=C
InChI
InChI=1S/C21H27N2O2/c1-4-14-13-23(2)10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-3)12-18(17)19/h4-7,9,12,14-15,20-21,24H,1,8,10-11,13H2,2-3H3/q+1/t14-,15-,20+,21-,23-/m0/s1
InChIKey
SJTSZVLGFLZBFK-NYDWQMLGSA-N
Compound name
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

339.20724 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.21452 180.6
[M+Na]+ 362.19646 183.9
[M-H]- 338.19996 177.0
[M+NH4]+ 357.24106 197.4
[M+K]+ 378.17040 172.9
[M+H-H2O]+ 322.20450 173.1
[M+HCOO]- 384.20544 184.1
[M+CH3COO]- 398.22109 210.2
[M+Na-2H]- 360.18191 190.0
[M]+ 339.20669 179.9
[M]- 339.20779 179.9
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.