Metabolite 5-hydroxy, 6-methoxy duloxetine sulfate

Name

5-hydroxy, 6-methoxy duloxetine sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 407.438
Monoisotopic: 407.103872721

Chemical Formula

C₁₉H₂₁NO₇S

InChI Key

BIOIJFFUDCEYJH-UHFFFAOYSA-N

InChI

InChI=1S/C19H21NO7S/c1-20-11-10-17(16-7-4-12-25-16)26-15-6-3-5-14-13(15)8-9-18(24-2)19(14)27-28(21,22)23/h3-9,12,17,20H,10-11H2,1-2H3,(H,21,22,23)

IUPAC Name

{5-[1-(furan-2-yl)-3-(methylamino)propoxy]-2-methoxynaphthalen-1-yl}oxidanesulfonic acid

SMILES

[H]C(CCNC)(OC1=C2C=CC(OC)=C(OS(O)(=O)=O)C2=CC=C1)C1=CC=CO1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000f-9244000000-3a8189114436a01b64b3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4v-7619600000-683e27663e934ccb2663
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2541900000-859d00537af5cd81b6a5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9270200000-2bdc2baf00b0d086c843
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002n-9686000000-ca59591631b60f9425b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9100000000-30ca4efea79088d64b74
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ac0-4986000000-cbb5e7e3e1d1e1de161c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.3897389	predicted	DarkChem Lite v0.1.0
[M-H]-	188.57466	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.3528389	predicted	DarkChem Lite v0.1.0
[M+H]+	190.94841	predicted	DeepCCS 1.0 (2019)
[M+Na]+	210.7626389	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.59924	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties