Metabolite Oxcarbazepine glucuronide metabolite

Name
Oxcarbazepine glucuronide metabolite
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 428.397
Monoisotopic: 428.121965612
Chemical Formula
C21H20N2O8
InChI Key
YPDZOCJZGXGBAP-HPUPVJTASA-N
InChI
InChI=1S/C21H20N2O8/c22-21(29)23-12-7-3-1-5-10(12)9-14(11-6-2-4-8-13(11)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h1-9,15-18,20,24-26H,(H2,22,29)(H,27,28)/t15-,16-,17+,18-,20?/m1/s1
IUPAC Name
(2R,3R,4R,5S)-6-({2-carbamoyl-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
NC(=O)N1C2=CC=CC=C2C=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=C1C=CC=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-0092400000-7ffd0ffacba35e981921
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-2091200000-92bdafde428ee01aebde
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0iki-0296400000-edafafccdf4b23fbd1d8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9001000000-e2a323ea55a7fe462b06
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-1173-0398100000-7116b4fe03c53186cecb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfu-2296000000-0a4456554942cf26c5ab
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.45528
predicted
DeepCCS 1.0 (2019)
[M+H]+186.85083
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.33495
predicted
DeepCCS 1.0 (2019)
ChemSpider
57262526
Predicted Properties
PropertyValueSource
Water Solubility1.45 mg/mLALOGPS
logP0.15ALOGPS
logP0.032Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.18Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area162.78 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity106.06 m3·mol-1Chemaxon
Polarizability41.55 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon