Metabolite O-Desmethylnaproxen

Name

O-Desmethylnaproxen

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XSN14HHQ8D

CAS number

Not Available

Weight

Average: 216.2326
Monoisotopic: 216.07864425

Chemical Formula

C₁₃H₁₂O₃

InChI Key

XWJUDDGELKXYNO-UHFFFAOYSA-N

InChI

InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)

IUPAC Name

2-(6-hydroxynaphthalen-2-yl)propanoic acid

SMILES

CC(C(O)=O)C1=CC2=CC=C(O)C=C2C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00di-1910000000-9b71675e07edc0490fe6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01b9-0790000000-15a7cc33f15f83aec643
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-7381c2959555dcf88875
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0900000000-176e1d98a84925628a75
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0900000000-4fa4f6fb5e0b45fcac94
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-ab6884c5e391c0e053a9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0900000000-709f5ab8f2bfc1d27104

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.6622718	predicted	DarkChem Lite v0.1.0
[M-H]-	148.89029	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.6063718	predicted	DarkChem Lite v0.1.0
[M+H]+	151.28584	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.1863718	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.28151	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties