Metabolite 9-hydroxyrisperidone

Name
9-hydroxyrisperidone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 426.4839
Monoisotopic: 426.206718955
Chemical Formula
C23H27FN4O3
InChI Key
PMXMIIMHBWHSKN-UHFFFAOYSA-N
InChI
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
IUPAC Name
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
SMILES
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a59-5696500000-a1613a1582e63c496dad
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0000900000-455daaf1442d16f7bdaa
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0010900000-dfa5205279a00e3db1e5
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0090300000-40916890e9a9a7068fa9
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0090000000-e69a1027f43e06f96a84
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0090000000-5a71379b6aa632f43ea0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-af287957ab8eeaec2cb3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05r1-0470900000-cdc158b9816b699f475d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0482900000-797008781e06f84de364
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0113900000-53e571132ff3dd470f08
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1972200000-3ccc3505815bac92e09e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02bs-0944300000-8fc2baba348d8dac0e3c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-af287957ab8eeaec2cb3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05r1-0470900000-cdc158b9816b699f475d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0482900000-797008781e06f84de364
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0113900000-53e571132ff3dd470f08
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1972200000-3ccc3505815bac92e09e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02bs-0944300000-8fc2baba348d8dac0e3c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.877896
predicted
DarkChem Lite v0.1.0
[M-H]-201.10147
predicted
DeepCCS 1.0 (2019)
[M-H]-199.877896
predicted
DarkChem Lite v0.1.0
[M-H]-201.10147
predicted
DeepCCS 1.0 (2019)
[M+H]+200.325696
predicted
DarkChem Lite v0.1.0
[M+H]+203.45949
predicted
DeepCCS 1.0 (2019)
[M+H]+200.325696
predicted
DarkChem Lite v0.1.0
[M+H]+203.45949
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.658696
predicted
DarkChem Lite v0.1.0
[M+Na]+210.13396
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.658696
predicted
DarkChem Lite v0.1.0
[M+Na]+210.13396
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0015396
ChemSpider
103109
BindingDB
50252513
ChEBI
83804
ChEMBL
CHEMBL1621
PharmGKB
PA163518919
Wikipedia
Paliperidone
Predicted Properties
PropertyValueSource
Water Solubility0.297 mg/mLALOGPS
logP2.3ALOGPS
logP1.76Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)13.74Chemaxon
pKa (Strongest Basic)8.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area82.17 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity116.04 m3·mol-1Chemaxon
Polarizability45.95 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon