Metabolite (E)-2-hydroxydoxepin

Name

(E)-2-hydroxydoxepin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 295.3755
Monoisotopic: 295.157228921

Chemical Formula

C₁₉H₂₁NO₂

InChI Key

GRQPGTWGEQWMMM-IUXPMGMMSA-N

InChI

InChI=1S/C19H21NO2/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8-

IUPAC Name

(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-5-ol

SMILES

CN(C)CC\C=C1/C2=CC(O)=CC=C2OCC2=C1C=CC=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9040000000-44dc41d6196461d8e9df
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0090000000-5c6fd833fc429efdc5e4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1090000000-871018801f0d666838a0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udj-1090000000-d73e00094b90f5416aed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-e1458227fcaebb1254e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-2190000000-6e3ad12ff0d581637d41
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02or-0390000000-6350d7d3dbe4339b9850

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.2211517	predicted	DarkChem Lite v0.1.0
[M-H]-	168.60146	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.0434517	predicted	DarkChem Lite v0.1.0
[M+H]+	170.95947	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.0886517	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.05261	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties