Metabolite 4-Hydroxyketamine

Name
4-Hydroxyketamine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 253.725
Monoisotopic: 253.086956468
Chemical Formula
C13H16ClNO2
InChI Key
RHZRNGQIDYHQPV-UHFFFAOYSA-N
InChI
InChI=1S/C13H16ClNO2/c1-15-13(8-9(16)6-7-12(13)17)10-4-2-3-5-11(10)14/h2-5,9,15-16H,6-8H2,1H3
IUPAC Name
2-(2-chlorophenyl)-4-hydroxy-2-(methylamino)cyclohexan-1-one
SMILES
CNC1(CC(O)CCC1=O)C1=CC=CC=C1Cl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udi-1900000000-005ec274d6d3e3b9f99f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0090000000-53e23bbfa166ef084aa3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-a8d823b6c879737b197b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-0090000000-9e4b648371da33a131d2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0490000000-95f75a93a0651cc3e340
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0920000000-108052c1a18cd7fd77b6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05ai-4920000000-b2a9c9ccaf369e73857b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.9682258
predicted
DarkChem Lite v0.1.0
[M-H]-152.92896
predicted
DeepCCS 1.0 (2019)
[M+H]+155.6542258
predicted
DarkChem Lite v0.1.0
[M+H]+155.28697
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.8529258
predicted
DarkChem Lite v0.1.0
[M+Na]+161.53044
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014017
ChemSpider
35032782
ChEBI
169880
Predicted Properties
PropertyValueSource
Water Solubility1.12 mg/mLALOGPS
logP1.25ALOGPS
logP1.89Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)15.16Chemaxon
pKa (Strongest Basic)6.75Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity67.18 m3·mol-1Chemaxon
Polarizability25.79 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon