Metabolite Catechol duloxetine

Name

Catechol duloxetine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 329.41
Monoisotopic: 329.10856465

Chemical Formula

C₁₈H₁₉NO₃S

InChI Key

GGNUKUMOMWBKFX-INIZCTEOSA-N

InChI

InChI=1S/C18H19NO3S/c1-19-10-9-16(17-6-3-11-23-17)22-15-5-2-4-13-12(15)7-8-14(20)18(13)21/h2-8,11,16,19-21H,9-10H2,1H3/t16-/m0/s1

IUPAC Name

5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalene-1,2-diol

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0849000000-8abb860321456aa615a6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0609000000-710bb5de5f39cf7f9b5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-6902000000-4f2102374ce087e77087
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03l3-2922000000-c61ed764a9c21de45359
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02di-1971000000-eebdb64a3275a89b212f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-054k-0900000000-35d59572159d0585ed25

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.0000188	predicted	DarkChem Lite v0.1.0
[M-H]-	168.13837	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.2736188	predicted	DarkChem Lite v0.1.0
[M+H]+	170.49635	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.5592188	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.78902	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties