Metabolite alpha-oxycodol

Name
alpha-oxycodol
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 317.3795
Monoisotopic: 317.162708229
Chemical Formula
C18H23NO4
InChI Key
LHTAJTFGGUDLRH-FHHXKLHRSA-N
InChI
InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13?,16-,17-,18+/m0/s1
IUPAC Name
(1S,13R,14S,17S)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-14,17-diol
SMILES
[H]C12CC3=C4C(O[C@H]5[C@@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(OC)C=C3
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0fb9-9053000000-d776af02f95fedb77ebc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-ac8a467dfce31bad1413
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-7a671e468347af6188e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-41c5ea47a8b559ba51bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-d9f49418393395d5b56a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0910-0092000000-3cfd93be2f5468168bc6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0059000000-bd66212f64d20aad49fe
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.6139403
predicted
DarkChem Lite v0.1.0
[M-H]-185.0749
predicted
DeepCCS 1.0 (2019)
[M+H]+177.6252403
predicted
DarkChem Lite v0.1.0
[M+H]+187.47047
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.8964403
predicted
DarkChem Lite v0.1.0
[M+Na]+193.38298
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061077
ChemSpider
35031841
ChEBI
174317
Predicted Properties
PropertyValueSource
Water Solubility3.73 mg/mLALOGPS
logP1.15ALOGPS
logP0.62Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.48Chemaxon
pKa (Strongest Basic)8.92Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area62.16 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity84.94 m3·mol-1Chemaxon
Polarizability33.58 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon