Metabolite 3-OH-nabumetone

Name

3-OH-nabumetone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 244.29
Monoisotopic: 244.109944375

Chemical Formula

C₁₅H₁₆O₃

InChI Key

PQTCWVBCWVAYKX-UHFFFAOYSA-N

InChI

InChI=1S/C15H16O3/c1-10(16)15(17)8-11-3-4-13-9-14(18-2)6-5-12(13)7-11/h3-7,9,15,17H,8H2,1-2H3

IUPAC Name

3-hydroxy-4-(6-methoxynaphthalen-2-yl)butan-2-one

SMILES

COC1=CC2=C(C=C1)C=C(CC(O)C(C)=O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-0390000000-fd77dbc5861cb1aa0b7f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-3940000000-ab4c36be2a6f406df306
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-0960000000-9e2c407cb7cbe76ec48e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-7950000000-fde88224b8d1b8dc9f8c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pi3-3910000000-6f82e70a3588e3fda519
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0apu-2900000000-06ded324455197d7bf26

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.02977	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.38776	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.48091	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties