Metabolite α-hydroxytamoxifen

Name
α-hydroxytamoxifen
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 387.514
Monoisotopic: 387.219829177
Chemical Formula
C26H29NO2
InChI Key
BPHFBQJMFWCHGH-QPLCGJKRSA-N
InChI
InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/b26-25-
IUPAC Name
(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol
SMILES
CC(O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4l-7029000000-c8420989ed0d4369bee7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-3219000000-1c613637eb571b3ed7e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-0139000000-e55809343888d89ca5ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2097000000-2511e909967d23191b00
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-9236000000-08dd936c9fe4ee9adcc6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0093000000-f30db09b0802010c77fe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9100000000-dda6611cdedbbce17eac
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.4499775
predicted
DarkChem Lite v0.1.0
[M-H]-195.62566
predicted
DeepCCS 1.0 (2019)
[M+H]+214.0518775
predicted
DarkChem Lite v0.1.0
[M+H]+197.98366
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.4181775
predicted
DarkChem Lite v0.1.0
[M+Na]+204.63167
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060585
KEGG Compound
C16544
ChemSpider
2300566
ChEBI
80553
ChEMBL
CHEMBL1908109
Predicted Properties
PropertyValueSource
Water Solubility0.00495 mg/mLALOGPS
logP4.59ALOGPS
logP5.04Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)14.8Chemaxon
pKa (Strongest Basic)8.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area32.7 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity130.02 m3·mol-1Chemaxon
Polarizability44.92 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon