CID 6437577

Apoquinine, hydroxyethyl-, dihydrochloride

Structural Information

Molecular Formula

C₂₁H₂₆N₂O₃

SMILES

C/C=C/1\CN2CCC1CC2C(CCO)(C3=C4C=C(C=CC4=NC=C3)O)O

InChI

InChI=1S/C21H26N2O3/c1-2-14-13-23-9-6-15(14)11-20(23)21(26,7-10-24)18-5-8-22-19-4-3-16(25)12-17(18)19/h2-5,8,12,15,20,24-26H,6-7,9-11,13H2,1H3/b14-2+

InChIKey

MEYBSMUMDMRJRV-JLZUIIAYSA-N

Compound name

1-[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-hydroxyquinolin-4-yl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 354.19434 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	355.201616	186.6
[M+Na]+	377.183558	189.0
[M-H]-	353.187064	180.1
[M+NH4]+	372.228163	199.8
[M+K]+	393.157498	183.1
[M+H-H2O]+	337.191600	178.6
[M+HCOO]-	399.192541	187.3
[M+CH3COO]-	413.208191	191.4
[M+Na-2H]-	375.169006	194.8
[M]+	354.19379142	185.7
[M]-	354.19488858	185.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.