CID 14589191

Core-hydroxyquinine

Structural Information

Molecular Formula
C20H24N2O3
SMILES
COC1=CC2=C(C=C1)NC(=O)C=C2[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
InChI
InChI=1S/C20H24N2O3/c1-3-12-11-22-7-6-13(12)8-18(22)20(24)16-10-19(23)21-17-5-4-14(25-2)9-15(16)17/h3-5,9-10,12-13,18,20,24H,1,6-8,11H2,2H3,(H,21,23)/t12-,13-,18-,20+/m0/s1
InChIKey
FRZGROVVMXMITN-OCCRYCDCSA-N
Compound name
4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxy-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

340.17868 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.18596 179.0
[M+Na]+ 363.16790 182.6
[M-H]- 339.17140 174.1
[M+NH4]+ 358.21250 193.4
[M+K]+ 379.14184 176.9
[M+H-H2O]+ 323.17594 170.4
[M+HCOO]- 385.17688 182.2
[M+CH3COO]- 399.19253 185.0
[M+Na-2H]- 361.15335 185.3
[M]+ 340.17813 178.9
[M]- 340.17923 178.9
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.