Metabolite 4-Hydroxytamoxifen

Name

4-Hydroxytamoxifen

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

AKE3PH0IML

CAS number

Not Available

Weight

Average: 387.514
Monoisotopic: 387.219829177

Chemical Formula

C₂₆H₂₉NO₂

InChI Key

TXUZVZSFRXZGTL-OCEACIFDSA-N

InChI

InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25+

IUPAC Name

4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

SMILES

CC\C(=C(\C1=CC=C(O)C=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	splash10-0a4i-9134000000-776733ca504d7de5cabd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00y0-5389000000-f2e75ea8f0b68ebab65f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dr-0289000000-ce4cf3760abb34a09aa2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014r-1039000000-87cf3aa5c780bd7fdee7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xr-9606000000-3927ad2c5fc946ea9c60
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9200000000-fae9c073087944922d7c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ks-0094000000-18c3a771fa218e86146e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	215.0720775	predicted	DarkChem Lite v0.1.0
[M-H]-	196.90314	predicted	DeepCCS 1.0 (2019)
[M+H]+	215.4993775	predicted	DarkChem Lite v0.1.0
[M+H]+	199.26112	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.8708775	predicted	DarkChem Lite v0.1.0
[M+Na]+	205.48312	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties