Metabolite Eslicarbazepine-O-glucuronide

Name
Eslicarbazepine-O-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 367.405
Monoisotopic: 367.153206168
Chemical Formula
C20H21N3O4
InChI Key
NRSIPYUVLOFFHV-GOEBONIOSA-N
InChI
InChI=1S/C20H21N3O4/c21-20(27)23-17-7-3-1-5-13(17)11-16(15-6-2-4-8-18(15)23)22-14(12-24)9-10-19(25)26/h1-8,12,14,16,22H,9-11H2,(H2,21,27)(H,25,26)/t14-,16+/m0/s1
IUPAC Name
(10R)-10-(α-glutamyl)-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide
SMILES
NC(=O)N1C2=CC=CC=C2C[C@@H](N[C@@H](CCC(O)=O)C=O)C2=C1C=CC=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0049000000-0f1db7c48f91a3a8df19
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kg-6149000000-dfb56fe3b9d560d95cc4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ds-0269000000-a2e428fd927fcb3d93f0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c9baa8e2146bd06226d3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-4290000000-832da5c041103e4fa62d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-1591000000-89c816ff79182e3ecb36
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.20068
predicted
DeepCCS 1.0 (2019)
[M+H]+179.55869
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.68376
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.057 mg/mLALOGPS
logP-0.56ALOGPS
logP-0.87Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.72Chemaxon
pKa (Strongest Basic)7.53Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area112.73 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity99.16 m3·mol-1Chemaxon
Polarizability38.22 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon