CID 169502181

Quinine-quinone

Structural Information

Molecular Formula
C19H20N2O3
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC(=O)N=C4C3=CC(=O)C=C4)O
InChI
InChI=1S/C19H20N2O3/c1-2-11-10-21-6-5-12(11)7-17(21)19(24)15-9-18(23)20-16-4-3-13(22)8-14(15)16/h2-4,8-9,11-12,17,19,24H,1,5-7,10H2/t11-,12-,17-,19+/m0/s1
InChIKey
VKKJOCGTNRGRHK-MBDDYFIWSA-N
Compound name
4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinoline-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

324.1474 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.154676 173.2
[M+Na]+ 347.136618 177.0
[M-H]- 323.140124 169.4
[M+NH4]+ 342.181223 188.7
[M+K]+ 363.110558 171.7
[M+H-H2O]+ 307.144660 164.4
[M+HCOO]- 369.145601 177.0
[M+CH3COO]- 383.161251 179.8
[M+Na-2H]- 345.122066 179.4
[M]+ 324.14685142 172.4
[M]- 324.14794858 172.4
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

No patent data available for this compound.