Metabolite (E)-2-hydroxy-N-desmethyldoxepin

Name
(E)-2-hydroxy-N-desmethyldoxepin
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 281.349
Monoisotopic: 281.141578857
Chemical Formula
C18H19NO2
InChI Key
LUWRONBNZDYVBL-FRKPEAEDSA-N
InChI
InChI=1S/C18H19NO2/c1-19-10-4-7-16-15-6-3-2-5-13(15)12-21-18-9-8-14(20)11-17(16)18/h2-3,5-9,11,19-20H,4,10,12H2,1H3/b16-7+
IUPAC Name
(2E)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-ol
SMILES
CNCC\C=C1/C2=C(COC3=C1C=C(O)C=C3)C=CC=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9040000000-e8aa17e5b0aa673ec9c7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0090000000-d42cc4ea9f71800c94c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-db9f1f76181bf4c15a6b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-96bc86ca5f0a60f31b9d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f83-1290000000-e56fde67c22d0a010fd7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-c77a6415e77fee0448af
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fl1-0490000000-3482dee8385b524d7eb8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.9442547
predicted
DarkChem Lite v0.1.0
[M-H]-173.075
predicted
DeepCCS 1.0 (2019)
[M+H]+182.1546547
predicted
DarkChem Lite v0.1.0
[M+H]+175.433
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.0773547
predicted
DarkChem Lite v0.1.0
[M+Na]+181.52614
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060699
ChemSpider
30778579
ChEBI
174002
ZINC
ZINC000095618601
Predicted Properties
PropertyValueSource
Water Solubility0.00982 mg/mLALOGPS
logP3.39ALOGPS
logP2.25Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.7Chemaxon
pKa (Strongest Basic)10.55Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area41.49 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity94.93 m3·mol-1Chemaxon
Polarizability31.82 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon