Metabolite 3-Hydroxyquinidine

Name

3-Hydroxyquinidine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

00G939C83O

CAS number

Not Available

Weight

Average: 340.4162
Monoisotopic: 340.178692644

Chemical Formula

C₂₀H₂₄N₂O₃

InChI Key

BSRUJCFCZKMFMB-YGHPHNMRSA-N

InChI

InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1

IUPAC Name

(3S,4S,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

SMILES

[H][C@@]12CCN(C[C@]1(O)C=C)[C@@]([H])(C2)[C@H](O)C1=C2C=C(OC)C=CC2=NC=C1

Reactions

Quinidine

3-Hydroxyquinidine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-086c7ee2098ccd3c6e43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0109000000-d2e98175085548df4dd1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-0009000000-943e4d4d01e6d325caec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-07or-0922000000-a476004490c7ef56e06d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0694000000-346118027c54581028a0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0930000000-ef1954ab59ba13278df0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.0570108	predicted	DarkChem Lite v0.1.0
[M-H]-	194.0570108	predicted	DarkChem Lite v0.1.0
[M-H]-	180.20924	predicted	DeepCCS 1.0 (2019)
[M-H]-	180.20924	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.3860108	predicted	DarkChem Lite v0.1.0
[M+H]+	194.3860108	predicted	DarkChem Lite v0.1.0
[M+H]+	182.60481	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.60481	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.5650108	predicted	DarkChem Lite v0.1.0
[M+Na]+	194.5650108	predicted	DarkChem Lite v0.1.0
[M+Na]+	188.51735	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.51735	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.14 mg/mL	ALOGPS
logP	2.24	ALOGPS
logP	1.67	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	13.55	Chemaxon
pKa (Strongest Basic)	8.63	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	65.82 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	95.91 m³·mol^-1	Chemaxon
Polarizability	36.23 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 3-Hydroxyquinidine

Structure for 3-Hydroxyquinidine

Collision Cross Sections (CCS)