Metabolite E-10-Hydroxynortriptyline

Name
E-10-Hydroxynortriptyline
Description
Not Available
Structure
Synonyms
Not Available
UNII
CD85QI7QOV
CAS number
Not Available
Weight
Average: 279.3761
Monoisotopic: 279.162314299
Chemical Formula
C19H21NO
InChI Key
VAGXZGJKNUNLHK-LFIBNONCSA-N
InChI
InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3/b16-11+
IUPAC Name
(2E)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
SMILES
[H]\C(CCNC)=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01ox-6190000000-6bdfc002b8164f38a92c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0090000000-60c049c625b076c0e65b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-858a3b3be4fdbd23726e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-97675f62e6cb283119a8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-7bbede8687bdc4311a42
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0290000000-10c9945f1f9ab020ea63
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0lfr-0090000000-8a285dc127c43792c5c1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.0820141
predicted
DarkChem Lite v0.1.0
[M-H]-168.79155
predicted
DeepCCS 1.0 (2019)
[M+H]+181.6400141
predicted
DarkChem Lite v0.1.0
[M+H]+171.14955
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.3303141
predicted
DarkChem Lite v0.1.0
[M+Na]+177.24269
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013889
ChemSpider
4944825
Predicted Properties
PropertyValueSource
Water Solubility0.00738 mg/mLALOGPS
logP3.25ALOGPS
logP3.2Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)14.26Chemaxon
pKa (Strongest Basic)10.47Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area32.26 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity97.73 m3·mol-1Chemaxon
Polarizability32.56 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon