Metabolite Valdecoxib metabolite M3

Name

Valdecoxib metabolite M3

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 346.358
Monoisotopic: 346.062342258

Chemical Formula

C₁₆H₁₄N₂O₅S

InChI Key

PESVSSPYDIXETJ-UHFFFAOYSA-N

InChI

InChI=1S/C16H14N2O5S/c17-24(21,22)13-6-4-10(5-7-13)15-14(9-19)23-18-16(15)11-2-1-3-12(20)8-11/h1-8,19-20H,9H2,(H2,17,21,22)

IUPAC Name

4-[5-(hydroxymethyl)-3-(3-hydroxyphenyl)-1,2-oxazol-4-yl]benzene-1-sulfonamide

SMILES

NS(=O)(=O)C1=CC=C(C=C1)C1=C(CO)ON=C1C1=CC(O)=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0009000000-22ad384f8c052f719972
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-c04e9d0bddc9e78b2078
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fc0-0029000000-c35d2dff117eeca2672c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016s-0419000000-1ce03f65ab3ad797213f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0594000000-7b5a954a345247324c88
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9131000000-2c490ec0ccf0ed836a9a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.86208	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.22008	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.12903	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties