Metabolite N-desmethyltoremifene

Name

N-desmethyltoremifene

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2EBS4A61GK

CAS number

Not Available

Weight

Average: 391.933
Monoisotopic: 391.170292166

Chemical Formula

C₂₅H₂₆ClNO

InChI Key

WKJKBQYEFAFHCY-IZHYLOQSSA-N

InChI

InChI=1S/C25H26ClNO/c1-27-18-19-28-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20/h2-15,27H,16-19H2,1H3/b25-24-

IUPAC Name

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

SMILES

CNCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9033000000-3948160a9f73f997e92a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0109000000-2afdd9db7d100f8d652d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9011000000-87c023a433c69e36fac5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-b0346c0e66325348f45f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p7-0269000000-74c113411c0dc8b8a34a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-3096000000-9e657e6a6c9e1bb931eb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05nf-2963000000-e612d3c439cc20e9241e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	207.852855	predicted	DarkChem Lite v0.1.0
[M-H]-	194.60889	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.668855	predicted	DarkChem Lite v0.1.0
[M+H]+	197.05873	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.958455	predicted	DarkChem Lite v0.1.0
[M+Na]+	204.68864	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties