Metabolite N-Desmethyltamoxifen

Name

N-Desmethyltamoxifen

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

OOJ759O35C

CAS number

Not Available

Weight

Average: 357.488
Monoisotopic: 357.209264491

Chemical Formula

C₂₅H₂₇NO

InChI Key

NYDCDZSEEAUOHN-IZHYLOQSSA-N

InChI

InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-

IUPAC Name

(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine

SMILES

CC\C(=C(/C1=CC=CC=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	splash10-0006-9143000000-7571ec0f2dd9449c034d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4279000000-ed20016d8fdc07c353eb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052g-0192000000-2729f7d1ce487dc6576e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066r-2948000000-62fc9e268066c50e2c28
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1090000000-bef690d173b615955f64
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ea-0091000000-f26773582afe7e5954bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-5941000000-47ca4e1695fbfbdd9243

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.3831511	predicted	DarkChem Lite v0.1.0
[M-H]-	190.18451	predicted	DeepCCS 1.0 (2019)
[M+H]+	204.5646511	predicted	DarkChem Lite v0.1.0
[M+H]+	192.61641	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.9122511	predicted	DarkChem Lite v0.1.0
[M+Na]+	199.77757	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties