CID 54991

Acetyloxycinchonine

Structural Information

Molecular Formula
C21H24N2O3
SMILES
CC(=O)OC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
InChI
InChI=1S/C21H24N2O3/c1-3-14-12-23-9-7-15(14)10-20(23)21(25)17-6-8-22-19-5-4-16(11-18(17)19)26-13(2)24/h3-6,8,11,14-15,20-21,25H,1,7,9-10,12H2,2H3
InChIKey
SVIZQPKPKOEWBC-UHFFFAOYSA-N
Compound name
[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.17868 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.185956 182.0
[M+Na]+ 375.167898 184.3
[M-H]- 351.171404 177.8
[M+NH4]+ 370.212503 196.2
[M+K]+ 391.141838 179.6
[M+H-H2O]+ 335.175940 172.8
[M+HCOO]- 397.176881 185.3
[M+CH3COO]- 411.192531 187.8
[M+Na-2H]- 373.153346 187.7
[M]+ 352.17813142 182.7
[M]- 352.17922858 182.7
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.