Metabolite 4'-hydroxy-3'-methoxy-butyrfentanyl

Name
4'-hydroxy-3'-methoxy-butyrfentanyl
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 396.531
Monoisotopic: 396.241292898
Chemical Formula
C24H32N2O3
InChI Key
UMPPQVFORGEDJU-UHFFFAOYSA-N
InChI
InChI=1S/C24H32N2O3/c1-3-7-24(28)26(20-8-5-4-6-9-20)21-13-16-25(17-14-21)15-12-19-10-11-22(27)23(18-19)29-2/h4-6,8-11,18,21,27H,3,7,12-17H2,1-2H3
IUPAC Name
N-{1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]piperidin-4-yl}-N-phenylbutanamide
SMILES
CCCC(=O)N(C1CCN(CCC2=CC=C(O)C(OC)=C2)CC1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-1009000000-f2463ce72509cdc6247c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-f49c32b1a54ee36ffbca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fte-6009000000-82fd8aabdbec5093ab97
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-1009000000-93dc0e870a803d3ce921
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0adj-0958000000-bb5cd00bf7760723e6d9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0902000000-7234b3ad5d609d6a3601
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.05888
predicted
DeepCCS 1.0 (2019)
[M+H]+195.47188
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.11855
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.102 mg/mLALOGPS
logP4.24ALOGPS
logP3.68Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)10.24Chemaxon
pKa (Strongest Basic)8.34Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area53.01 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity116.53 m3·mol-1Chemaxon
Polarizability46.2 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon