Metabolite Tamoxifen N-oxide

Name

Tamoxifen N-oxide

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

YAASNACECBQAFW-QPLCGJKRSA-N

InChI

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

IUPAC Name

2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine oxide

SMILES

CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[O-])C=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0229-2249000000-e48c9a5dd32b2f506507

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	213.1191775	predicted	DarkChem Lite v0.1.0
[M-H]-	186.9106	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.3798775	predicted	DarkChem Lite v0.1.0
[M+H]+	189.30617	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.2562775	predicted	DarkChem Lite v0.1.0
[M+Na]+	195.68507	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties