Metabolite 6-hydroxy duloxetine

Name

6-hydroxy duloxetine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 313.42
Monoisotopic: 313.11365003

Chemical Formula

C₁₈H₁₉NO₂S

InChI Key

LEIFDHLVPBJTIV-KRWDZBQOSA-N

InChI

InChI=1S/C18H19NO2S/c1-19-10-9-17(18-6-3-11-22-18)21-16-5-2-4-13-12-14(20)7-8-15(13)16/h2-8,11-12,17,19-20H,9-10H2,1H3/t17-/m0/s1

IUPAC Name

5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-2-ol

SMILES

CNCC[C@H](OC1=CC=CC2=CC(O)=CC=C12)C1=CC=CS1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0439000000-38bf973d5a959d8d6362
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0409000000-bf363f0a0831d5b8fe4c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-8901000000-b9a8bc9d3890bb98abfe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-3952000000-4401b38a36f972d3460a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-d177b57b31bd606895f9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0930000000-fc938e327a2f5add24b9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.9048	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.2628	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.97816	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties