Metabolite norfentanyl

Name
norfentanyl
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
2MK6D8JV6J
CAS number
Not Available
Weight
Average: 232.3214
Monoisotopic: 232.157563272
Chemical Formula
C14H20N2O
InChI Key
PMCBDBWCQQBSRJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3
IUPAC Name
N-phenyl-N-(piperidin-4-yl)propanamide
SMILES
CCC(=O)N(C1CCNCC1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-005c-9810000000-3caed077ea7a0ee21ff1
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0090000000-30023a9a668dad77c171
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0490000000-67cd08c1a84bf833feb6
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0910000000-a687d66216f3f0f2a542
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0ue9-0900000000-172bf948c02a137b45d8
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0f89-0900000000-4dbe3aa7aa26725f2384
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-001i-1090000000-0a49897fffa5fde5c225
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-001i-9170000000-bfce9be1027a8de7e1e8
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-001i-9000000000-850655b66d289ffd449c
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-001i-9000000000-ad4c9ad4e989e47126dd
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a59-9000000000-0f96dbb8a332c80da86d
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-9000000000-8bb94389e58a6b848a31
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-9000000000-8de4a5f24b02ee65a584
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-9000000000-3728a8f7f46a40ff76ec
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-9000000000-6d3cc832e8a6d431c3b8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-3960000000-b67d2dd3d61f0042d4d5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-a3365b17451be0c88f41
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9680000000-897b105a702c360f7cae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-9720000000-b71daf2fb8053a84f6b7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-e2e59d65631dd40e06f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-9300000000-8db4fe864506af3c0bc0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.3016087
predicted
DarkChem Lite v0.1.0
[M-H]-163.7890087
predicted
DarkChem Lite v0.1.0
[M-H]-150.54744
predicted
DeepCCS 1.0 (2019)
[M+H]+164.5476087
predicted
DarkChem Lite v0.1.0
[M+H]+164.3510087
predicted
DarkChem Lite v0.1.0
[M+H]+152.90544
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.2899087
predicted
DarkChem Lite v0.1.0
[M+Na]+164.2474087
predicted
DarkChem Lite v0.1.0
[M+Na]+158.99858
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061006
ChemSpider
227671
BindingDB
50505668
ChEBI
62685
ChEMBL
CHEMBL3560524
ZINC
ZINC000001574929
Wikipedia
Norfentanyl
Predicted Properties
PropertyValueSource
Water Solubility0.95 mg/mLALOGPS
logP2ALOGPS
logP1.42Chemaxon
logS-2.4ALOGPS
pKa (Strongest Basic)10.03Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area32.34 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity68.82 m3·mol-1Chemaxon
Polarizability26.33 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon