Metabolite N-desmethyldoxepin

Name

N-desmethyldoxepin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

SB853T8Y6O

CAS number

Not Available

Weight

Average: 265.3496
Monoisotopic: 265.146664235

Chemical Formula

C₁₈H₁₉NO

InChI Key

HVKCEFHNSNZIHO-YBEGLDIGSA-N

InChI

InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-

IUPAC Name

methyl({3-[(2Z)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine

SMILES

CNCC\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	splash10-0006-9140000000-c82077a7c3bebcc3a7e0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0090000000-ec7d080dcef7c5150e73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-bd413f44d3366bf1589a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-7e6cf32b23416cb4a96a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0190000000-328395c981b7aaf190fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ko-5590000000-fe1594b5d3253f5be599
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-0690000000-14d4c70563fde833eb0d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.0320711	predicted	DarkChem Lite v0.1.0
[M-H]-	167.35222	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.1917711	predicted	DarkChem Lite v0.1.0
[M+H]+	169.71025	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.6404711	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.80339	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties