Metabolite Doxepin N-oxide

Name

Doxepin N-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

DQ23UD98ZV

CAS number

Not Available

Weight

Average: 295.3755
Monoisotopic: 295.157228921

Chemical Formula

C₁₉H₂₁NO₂

InChI Key

QJCSDPQQGVJGQY-GZTJUZNOSA-N

InChI

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

IUPAC Name

N,N-dimethyl-3-[(2E)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propanamine oxide

SMILES

CN(C)(=O)CC\C=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00dr-2090000000-b623d9478be792ab4bf7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.4458517	predicted	DarkChem Lite v0.1.0
[M-H]-	169.04863	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.5152517	predicted	DarkChem Lite v0.1.0
[M+H]+	171.40663	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.5351517	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.73308	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties