Metabolite Valdecoxib metabolite M7

Name

Valdecoxib metabolite M7

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

49243Q3Q7C

CAS number

Not Available

Weight

Average: 299.344
Monoisotopic: 299.061613977

Chemical Formula

C₁₆H₁₃NO₃S

InChI Key

MCGQPKHGAPQIDC-UHFFFAOYSA-N

InChI

InChI=1S/C16H13NO3S/c1-11-15(12-7-9-14(10-8-12)21(18)19)16(17-20-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19)

IUPAC Name

4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfinic acid

SMILES

CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0049000000-c1782d44e9f6561221ff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-a77890119f9b764dec8b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0094000000-75adf5b3697eb39eb7a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-32726bba5061ba2cfb27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-3690000000-6d36edf4b698814069ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-017i-2690000000-9b8685578b24ed593fc2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.9381	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.2961	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.38924	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties