Metabolite 4-hydroxy duloxetine

Name

4-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

DRRXQCXSBONKPD-KRWDZBQOSA-N

InChI

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

IUPAC Name

4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol

SMILES

CNCC[C@H](OC1=CC=C(O)C2=CC=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-1249000000-94895fa630e19526b6fd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0409000000-c2470e25945beeb3e116
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-2932000000-00ffad0dd797268bf149
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0540-9731000000-bc65c451c6cf14ec5d65
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-6f76f88c4c48e16b0026
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1940000000-ca0e4b6b9fcb584e133f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.7835402	predicted	DarkChem Lite v0.1.0
[M-H]-	165.67934	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.6309402	predicted	DarkChem Lite v0.1.0
[M+H]+	168.03734	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.3814402	predicted	DarkChem Lite v0.1.0
[M+Na]+	174.75616	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties