Metabolite Valdecoxib metabolite M8

Name
Valdecoxib metabolite M8
Description
Not Available
Structure
Synonyms
Not Available
UNII
Y69WDQ5EHC
CAS number
Not Available
Weight
Average: 315.344
Monoisotopic: 315.056528599
Chemical Formula
C16H13NO4S
InChI Key
LLWOSCPRJRUVST-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO4S/c1-11-15(12-7-9-14(10-8-12)22(18,19)20)16(17-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,20)
IUPAC Name
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonic acid
SMILES
CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(O)(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-17e4e20965a9a7c5bcf1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-5fd063603ee9ba236e02
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0019000000-d39db847ff4073eef6a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0097000000-08d29366587fef969d34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-1290000000-4bb632cc4f8f6ea591e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00pi-3970000000-d0b331ee32cdb6c6b9dc
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.0357806
predicted
DarkChem Lite v0.1.0
[M-H]-169.29237
predicted
DeepCCS 1.0 (2019)
[M+H]+183.3661806
predicted
DarkChem Lite v0.1.0
[M+H]+171.65038
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.5823806
predicted
DarkChem Lite v0.1.0
[M+Na]+177.74352
predicted
DeepCCS 1.0 (2019)
ChemSpider
9740675
ZINC
ZINC000035824094
Predicted Properties
PropertyValueSource
Water Solubility0.0406 mg/mLALOGPS
logP1.41ALOGPS
logP1.4Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)-1.9Chemaxon
pKa (Strongest Basic)0.43Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area80.4 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity83.17 m3·mol-1Chemaxon
Polarizability31.42 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon