Metabolite Didesmethyl doxepin

Name

Didesmethyl doxepin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 251.323
Monoisotopic: 251.131014171

Chemical Formula

C₁₇H₁₇NO

InChI Key

HLUSHBJOSPBFOC-OQLLNIDSSA-N

InChI

InChI=1S/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2/b15-9+

IUPAC Name

3-[(2E)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propan-1-amine

SMILES

NCC\C=C1/C2=CC=CC=C2COC2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-9140000000-088e0f3b42ecf25284af
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-213cb40a429db888efb6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-109b0ba73d3608731b95
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-55dac7627e76dcccca90
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0290000000-39fa8624ebc272febe2f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0k9f-6690000000-cf3357515869a3c98c90
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aou-1690000000-4e2e5cd91a4619cbe328

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.6236018	predicted	DarkChem Lite v0.1.0
[M-H]-	159.08827	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.5307018	predicted	DarkChem Lite v0.1.0
[M+H]+	161.44627	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.9780018	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.53943	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties