Metabolite Endoxifen (4-hydroxy-N-desmethyltamoxifen)

Name

Endoxifen (4-hydroxy-N-desmethyltamoxifen)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

46AF8680RC

CAS number

Not Available

Weight

Average: 373.4874
Monoisotopic: 373.204179113

Chemical Formula

C₂₅H₂₇NO₂

InChI Key

MHJBZVSGOZTKRH-IZHYLOQSSA-N

InChI

InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-

IUPAC Name

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

SMILES

CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNC)C=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9133000000-c2161354cdf77d434e99
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-3269000000-ec01e9d6537b7b462428
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06di-0359000000-29bb360f05be50b3451a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01b9-2729000000-43df611148b42fc92d17
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1069000000-695088e76183b5e42cbd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00rj-0095000000-4ff226530859dd0edf2f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05oy-6952000000-d40f5ea6555fc6b55794

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	213.0500797	predicted	DarkChem Lite v0.1.0
[M-H]-	191.23756	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.2385797	predicted	DarkChem Lite v0.1.0
[M+H]+	193.59557	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.7688797	predicted	DarkChem Lite v0.1.0
[M+Na]+	200.26845	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties