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
1
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]+ 325.15468 172.9
[M+Na]+ 347.13662 184.6
[M+NH4]+ 342.18122 181.6
[M+K]+ 363.11056 177.2
[M-H]- 323.14012 171.8
[M+Na-2H]- 345.12207 170.4
[M]+ 324.14685 174.1
[M]- 324.14795 174.1
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.