Metabolite α-hydroxytamoxifen

Name

α-hydroxytamoxifen

Description

Not Available

Structure

Similar Structures

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

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4l-7029000000-c8420989ed0d4369bee7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-3219000000-1c613637eb571b3ed7e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-0139000000-e55809343888d89ca5ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-2097000000-2511e909967d23191b00
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dj-9236000000-08dd936c9fe4ee9adcc6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0093000000-f30db09b0802010c77fe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9100000000-dda6611cdedbbce17eac

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[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)

External Links

Predicted Properties