Metabolite Dosulepin S-oxide

Name

Dosulepin S-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4L9S2WE89J

CAS number

Not Available

Weight

Average: 311.44
Monoisotopic: 311.134385474

Chemical Formula

C₁₉H₂₁NOS

InChI Key

NBNPVRZHUPMVQS-GZTJUZNOSA-N

InChI

InChI=1S/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

IUPAC Name

(2E)-2-[3-(dimethylamino)propylidene]-9lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

SMILES

CN(C)CC\C=C1/C2=CC=CC=C2CS(=O)C2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xr-0069000000-5bfd1e2c4bc2e7a78ac0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0096000000-a0436ac7df9e3dbac616
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02t9-2093000000-6f1c4de50a7cf6ee991a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-2095000000-eacb90af59e88ac25286
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06rj-0190000000-a0163ccdea21b5b461d0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-2390000000-5ff746d5f9dc62d5c782

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.96008	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.31807	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.41122	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties