Metabolite O-Desmethylnaproxen sulfate

Name

O-Desmethylnaproxen sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 296.296
Monoisotopic: 296.035458806

Chemical Formula

C₁₃H₁₂O₆S

InChI Key

BNKMSCMOWGCUOF-UHFFFAOYSA-N

InChI

InChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)

IUPAC Name

2-[6-(sulfooxy)naphthalen-2-yl]propanoic acid

SMILES

CC(C(O)=O)C1=CC2=C(C=C1)C=C(OS(O)(=O)=O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0190000000-5ed345424e664073e571
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-0900000000-2da2de51fb0babc6523e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0980000000-c3cd1507ce3c7fba02f7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfr-0900000000-654c919fd95404df1bdc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-2090000000-f5ff1a1dd713654368f4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9500000000-61e4baefccf73a4fdec6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.014	predicted	DeepCCS 1.0 (2019)
[M+H]+	166.37201	predicted	DeepCCS 1.0 (2019)
[M+Na]+	172.95915	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties