Metabolite 4'-Carboxylumiracoxib glucuronide (M22)

Name
4'-Carboxylumiracoxib glucuronide (M22)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 485.844
Monoisotopic: 485.088887187
Chemical Formula
C21H21ClFNO9
InChI Key
SEZLIFDZXOQYCW-DAZJWRSOSA-N
InChI
InChI=1S/C21H21ClFNO9/c1-8-2-3-13(24-15-11(22)6-10(25)7-12(15)23)9(4-8)5-14(26)32-21-18(29)16(27)17(28)19(33-21)20(30)31/h2-4,6-7,16-19,21,24-25,27-29H,5H2,1H3,(H,30,31)/t16-,17-,18+,19-,21?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-[(2-{2-[(2-chloro-6-fluoro-4-hydroxyphenyl)amino]-5-methylphenyl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC1=CC=C(NC2=C(Cl)C=C(O)C=C2F)C(CC(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-0232900000-680137f5e55ce2ce52de
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0560-0926500000-60aea91c14d314950b3e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fv-2393000000-6373618d138f1efb7115
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0192100000-c1dc0151edf56528c9aa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9001000000-844cc27224eaab9c7933
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-044l-0954100000-a437217b977c9a7e25ce
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.62999
predicted
DeepCCS 1.0 (2019)
[M+H]+201.5254
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.55495
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.478 mg/mLALOGPS
logP2.47ALOGPS
logP2.06Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)3.25Chemaxon
pKa (Strongest Basic)0.14Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area165.78 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity110.19 m3·mol-1Chemaxon
Polarizability44.89 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon