Metabolite ω-hydroxy-butyrfentanyl

Name
ω-hydroxy-butyrfentanyl
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 366.505
Monoisotopic: 366.230728214
Chemical Formula
C23H30N2O2
InChI Key
KQNFNXVUQAGCHW-UHFFFAOYSA-N
InChI
InChI=1S/C23H30N2O2/c26-19-7-12-23(27)25(21-10-5-2-6-11-21)22-14-17-24(18-15-22)16-13-20-8-3-1-4-9-20/h1-6,8-11,22,26H,7,12-19H2
IUPAC Name
4-hydroxy-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
SMILES
OCCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-5029000000-91fcaaccde740f389aa8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-4e8e9c6da3aec0062dc4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-9074000000-c7c29e8335727b272e2f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-015m-9238000000-151892be46f30981d13e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1910000000-e90c0ef62d76db748cba
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0g29-2950000000-9f014ee22fdb120e1ef0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.66898
predicted
DeepCCS 1.0 (2019)
[M+H]+190.29817
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.5398
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0821 mg/mLALOGPS
logP3.39ALOGPS
logP2.82Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)15.96Chemaxon
pKa (Strongest Basic)8.77Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area43.78 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity110.01 m3·mol-1Chemaxon
Polarizability43.06 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon