Metabolite 10,11-Epoxycarbamazepine

Name
10,11-Epoxycarbamazepine
Description
Not Available
Structure
Synonyms
Not Available
UNII
QC9505F279
CAS number
Not Available
Weight
Average: 252.268
Monoisotopic: 252.089877638
Chemical Formula
C15H12N2O2
InChI Key
ZRWWEEVEIOGMMT-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
IUPAC Name
3-oxa-11-azatetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide
SMILES
NC(=O)N1C2=CC=CC=C2C2OC2C2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-2090000000-1c00887035045a46e64c
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0ik9-0090000000-ecf7de18b8b6dca8e574
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-01q9-0960000000-baaab3735118a6815d95
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0900000000-5f960cbf9a2cc6167270
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0900000000-7ae96bba0545f7a49d65
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0900000000-f5d9e3256a5025c053f5
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-01p9-0090000000-b4a8017bc5a22029286a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-92d916d85c6bfb1c8c8c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03ei-0390000000-8b6d0377758bc766aeca
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-01q9-0950000000-54f4932e8819ef33fc59
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0910000000-f98fd081a308fa16c768
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-8b69c7ac8b048b7d3892
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-c63c11ed10e957dca130
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-623298bbf57b289b1282
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03ei-0390000000-b77b3aa6c369fd8b0818
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0950000000-32d3a419a11e5ffcd132
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0910000000-72c13fa6ddd8b27641e1
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-d4ce4b02188dd4b58833
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-c2ed076d4e592ce2f653
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0090000000-b5886f3f5846ab71f72d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-7623fe549088bcdf9529
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-0090000000-24c85bf0b6408c50d138
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0090000000-e9b752b6511a137510cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-6b40a0a633cfe5f1313c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-cc344eb75311c3aca6bb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1090000000-3175fb32cace83ed3a2d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-161.2575765
predicted
DarkChem Lite v0.1.0
[M-H]-146.54152
predicted
DeepCCS 1.0 (2019)
[M+H]+161.9565765
predicted
DarkChem Lite v0.1.0
[M+H]+148.93709
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.7105765
predicted
DarkChem Lite v0.1.0
[M+Na]+154.84961
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060658
KEGG Compound
C07496
ChemSpider
2458
BindingDB
50446047
ChEBI
3388
ChEMBL
CHEMBL1258
Predicted Properties
PropertyValueSource
Water Solubility1.34 mg/mLALOGPS
logP1.58ALOGPS
logP1.97Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)15.96Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.86 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity69.98 m3·mol-1Chemaxon
Polarizability25.6 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon