Metabolite (E)-2-hydroxy-N-desmethyldoxepin

Name

(E)-2-hydroxy-N-desmethyldoxepin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 281.349
Monoisotopic: 281.141578857

Chemical Formula

C₁₈H₁₉NO₂

InChI Key

LUWRONBNZDYVBL-FRKPEAEDSA-N

InChI

InChI=1S/C18H19NO2/c1-19-10-4-7-16-15-6-3-2-5-13(15)12-21-18-9-8-14(20)11-17(16)18/h2-3,5-9,11,19-20H,4,10,12H2,1H3/b16-7+

IUPAC Name

(2E)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-ol

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9040000000-e8aa17e5b0aa673ec9c7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0090000000-d42cc4ea9f71800c94c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-db9f1f76181bf4c15a6b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-96bc86ca5f0a60f31b9d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f83-1290000000-e56fde67c22d0a010fd7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-c77a6415e77fee0448af
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fl1-0490000000-3482dee8385b524d7eb8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.9442547	predicted	DarkChem Lite v0.1.0
[M-H]-	173.075	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.1546547	predicted	DarkChem Lite v0.1.0
[M+H]+	175.433	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.0773547	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.52614	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties