CID 5812716

Apoquinine, dihydrochloride

Structural Information

Molecular Formula

C₁₉H₂₂N₂O₂

SMILES

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

InChI

InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,13,18-19,22-23H,6,8-9,11H2,1H3/b12-2-

InChIKey

VBKQRUUVDAWDIP-OIXVIMQBSA-N

Compound name

4-[[(5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.16812 Da
Monoisotopic Mass: 1.9
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]+	311.175396	171.5
[M+Na]+	333.157338	174.8
[M-H]-	309.160844	166.5
[M+NH4]+	328.201943	187.1
[M+K]+	349.131278	169.0
[M+H-H2O]+	293.165380	163.0
[M+HCOO]-	355.166321	174.9
[M+CH3COO]-	369.181971	177.9
[M+Na-2H]-	331.142786	178.8
[M]+	310.16757142	170.0
[M]-	310.16866858	170.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.