Metabolite reduced O-desmethyl-3-hydroxy-nabumetone

Name

reduced O-desmethyl-3-hydroxy-nabumetone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 232.279
Monoisotopic: 232.109944375

Chemical Formula

C₁₄H₁₆O₃

InChI Key

VURKJRPIIZIBLT-UHFFFAOYSA-N

InChI

InChI=1S/C14H16O3/c1-9(15)14(17)7-10-2-3-12-8-13(16)5-4-11(12)6-10/h2-6,8-9,14-17H,7H2,1H3

IUPAC Name

1-(6-hydroxynaphthalen-2-yl)butane-2,3-diol

SMILES

CC(O)C(O)CC1=CC2=C(C=C1)C=C(O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0960000000-36ccdcaf6bc6a7c5ca62
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0300-7980000000-d83612e1dda82ebd7af6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1910000000-00fb9c2c5bf0f9e72d2a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2910000000-712c3047c5b384466df6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-054o-0900000000-fe6ba8aa6047226a03f7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-0900000000-c5cd174372fa401d50d9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	152.99751	predicted	DeepCCS 1.0 (2019)
[M+H]+	155.35553	predicted	DeepCCS 1.0 (2019)
[M+Na]+	161.44865	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties