Metabolite Valdecoxib metabolite M5

Name
Valdecoxib metabolite M5
Description
Not Available
Structure
Synonyms
Not Available
UNII
JM8DJL2BPW
CAS number
Not Available
Weight
Average: 346.358
Monoisotopic: 346.062342258
Chemical Formula
C16H14N2O5S
InChI Key
QUJNXRZCTHMBKO-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N2O5S/c19-10-14-15(16(17-23-14)12-4-2-1-3-5-12)11-6-8-13(9-7-11)24(21,22)18-20/h1-9,18-20H,10H2
IUPAC Name
N-hydroxy-4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]benzene-1-sulfonamide
SMILES
OCC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(=O)(=O)NO
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0009000000-9e259cd04382c80f8f05
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0029000000-45a626a763a09c728f5f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w31-0094000000-40bf1938ca799b54732d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0095000000-aa863d6c9e0561695025
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-059t-0291000000-3f980ef02a44642c6965
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-1392000000-3336cf5b5cdcfd828612
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-172.25748
predicted
DeepCCS 1.0 (2019)
[M+H]+174.6155
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.44753
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.101 mg/mLALOGPS
logP2.45ALOGPS
logP1.77Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.12Chemaxon
pKa (Strongest Basic)-0.89Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area112.66 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity88.02 m3·mol-1Chemaxon
Polarizability33.7 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon