CID 6975516

Euquinine

Structural Information

Molecular Formula
C23H28N2O4
SMILES
CCOC(=O)O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)C3=C4C=C(C=CC4=NC=C3)OC
InChI
InChI=1S/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3/t15-,16-,21-,22+/m0/s1
InChIKey
NSBRKSWSLRQPJW-WWLNLUSPSA-N
Compound name
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

199
Patents

396.2049 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21218 193.6
[M+Na]+ 419.19412 195.0
[M-H]- 395.19762 190.1
[M+NH4]+ 414.23872 206.4
[M+K]+ 435.16806 191.4
[M+H-H2O]+ 379.20216 183.4
[M+HCOO]- 441.20310 197.7
[M+CH3COO]- 455.21875 198.8
[M+Na-2H]- 417.17957 198.7
[M]+ 396.20435 197.7
[M]- 396.20545 197.7
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.