Metabolite 5-hydroxy duloxetine

Name

5-hydroxy duloxetine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

24CAA38X5F

CAS number

Not Available

Weight

Average: 313.42
Monoisotopic: 313.11365003

Chemical Formula

C₁₈H₁₉NO₂S

InChI Key

MBVKPOXXMWDHKB-KRWDZBQOSA-N

InChI

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

IUPAC Name

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

SMILES

CNCC[C@H](OC1=CC=CC2=C(O)C=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-0849000000-3fbfd0b87e96f28f3320
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0409000000-a9b3651588d9ad5759be
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-6901000000-801625d3fef2fe881fe9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-2941000000-a2965f56d0315be02334
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-35be30f2960759aa98ff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dj-1931000000-86891034d31ceb0a97f2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.2205402	predicted	DarkChem Lite v0.1.0
[M-H]-	165.91438	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.8255402	predicted	DarkChem Lite v0.1.0
[M+H]+	168.27238	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.5141402	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.00954	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties