Metabolite E-10-Hydroxyamitriptyline

Name
E-10-Hydroxyamitriptyline
Description
Not Available
Structure
Synonyms
Not Available
UNII
8646K54I21
CAS number
Not Available
Weight
Average: 293.4027
Monoisotopic: 293.177964363
Chemical Formula
C20H23NO
InChI Key
GHWBJXOKAFHZAI-SFQUDFHCSA-N
InChI
InChI=1S/C20H23NO/c1-21(2)13-7-12-17-16-9-4-3-8-15(16)14-20(22)19-11-6-5-10-18(17)19/h3-6,8-12,20,22H,7,13-14H2,1-2H3/b17-12+
IUPAC Name
(2E)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
SMILES
[H]\C(CCN(C)C)=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a6r-7090000000-07b31b93f1a8400df99f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-19041fd12a8d38c21d68
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-ed0423aeb4beff1beb9b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-bb3576f4282ba53d624d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-a022efae7e065eb7afc5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066u-1090000000-0af0c2ad96d34df14858
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pvi-0090000000-9c69ce095f29996500da
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.5763084
predicted
DarkChem Lite v0.1.0
[M-H]-170.42964
predicted
DeepCCS 1.0 (2019)
[M+H]+185.0740084
predicted
DarkChem Lite v0.1.0
[M+H]+172.78764
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.9378084
predicted
DarkChem Lite v0.1.0
[M+Na]+178.88078
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013888
ChemSpider
4957199
ChEBI
174098
ChEMBL
CHEMBL3544582
Predicted Properties
PropertyValueSource
Water Solubility0.0656 mg/mLALOGPS
logP3.84ALOGPS
logP3.58Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.26Chemaxon
pKa (Strongest Basic)9.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area23.47 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity103.02 m3·mol-1Chemaxon
Polarizability34.42 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon