Metabolite (S)-5-Hydroxypropafenone

Name
(S)-5-Hydroxypropafenone
Description
Not Available
Structure
Synonyms
Not Available
UNII
6G581Y365C
CAS number
118648-84-3
Weight
Average: 357.45
Monoisotopic: 357.194008353
Chemical Formula
C21H27NO4
InChI Key
LUTWDNUXHDYZRA-SFHVURJKSA-N
InChI
InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3/t18-/m0/s1
IUPAC Name
1-{5-hydroxy-2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one
SMILES
CCCNC[C@H](O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-3319000000-5bbfba67d319cd295c43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-3964000000-09df5c5c80e640823267
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00r5-9301000000-1b967fe83de2320af743
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9340000000-6aff0a0bc45edae80409
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-116u-9771000000-75f6dddd67a7604127a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4m-9821000000-1d73c9d2d2ed6fb090cd
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.78337
predicted
DeepCCS 1.0 (2019)
[M+H]+189.18845
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.73048
predicted
DeepCCS 1.0 (2019)
ChemSpider
52084170
ZINC
ZINC000005834731
Predicted Properties
PropertyValueSource
logP2.41Chemaxon
pKa (Strongest Acidic)9.22Chemaxon
pKa (Strongest Basic)9.88Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area78.79 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity102.19 m3·mol-1Chemaxon
Polarizability40.78 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon