Metabolite 10-alpha-hydroxyl Ketotifen

Name
10-alpha-hydroxyl Ketotifen
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 311.44
Monoisotopic: 311.134385474
Chemical Formula
C19H21NOS
InChI Key
TZHJFZBFWVCFAA-UHFFFAOYSA-N
InChI
InChI=1S/C19H21NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11,17,21H,6-7,9-10,12H2,1H3
IUPAC Name
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-8-ol
SMILES
CN1CCC(CC1)=C1C2=C(SC=C2)C(O)CC2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0029000000-11f19bb2c35c8ace42bc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-b429575042414281521a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-3279000000-56d9b5742c75917b99f1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0197000000-b0a422bfa128b269291b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-044v-2691000000-c46291e0c1b59f5e9132
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ne-0190000000-8ce927109f760ec9de25
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-179.0801904
predicted
DarkChem Lite v0.1.0
[M-H]-169.07436
predicted
DeepCCS 1.0 (2019)
[M+H]+179.8415904
predicted
DarkChem Lite v0.1.0
[M+H]+171.43236
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.2967904
predicted
DarkChem Lite v0.1.0
[M+Na]+177.52551
predicted
DeepCCS 1.0 (2019)
ChemSpider
286324
Predicted Properties
PropertyValueSource
logP3.26Chemaxon
pKa (Strongest Acidic)13.84Chemaxon
pKa (Strongest Basic)7.92Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area23.47 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity102.46 m3·mol-1Chemaxon
Polarizability35.07 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon