Metabolite 5-hydroxy, 6-methoxy duloxetine

Name

5-hydroxy, 6-methoxy duloxetine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

B18NZM26WW

CAS number

Not Available

Weight

Average: 343.44
Monoisotopic: 343.124214714

Chemical Formula

C₁₉H₂₁NO₃S

InChI Key

MHWRJCBZOCBFBD-INIZCTEOSA-N

InChI

InChI=1S/C19H21NO3S/c1-20-11-10-16(18-7-4-12-24-18)23-15-6-3-5-14-13(15)8-9-17(22-2)19(14)21/h3-9,12,16,20-21H,10-11H2,1-2H3/t16-/m0/s1

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-1719000000-c012d9119845765b73af
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0709000000-02e5973873d10040a970
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01vo-4903000000-3a857a42bf02ba36fac1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-008j-6902000000-3d66aa704f44cfe496f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-024l-1942000000-191016625736190f27e8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-db8ea49604702b012085

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.9882213	predicted	DarkChem Lite v0.1.0
[M-H]-	171.7459	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.7131213	predicted	DarkChem Lite v0.1.0
[M+H]+	174.26118	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.3913213	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.63632	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties