Metabolite 10,11-Dihydroxycarbamazepine

Name
10,11-Dihydroxycarbamazepine
Description
Not Available
Structure
Synonyms
Not Available
UNII
9WR2Y6JJ6A
CAS number
Not Available
Weight
Average: 270.2833
Monoisotopic: 270.100442324
Chemical Formula
C15H14N2O3
InChI Key
PRGQOPPDPVELEG-KBPBESRZSA-N
InChI
InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
IUPAC Name
(9S,10S)-9,10-dihydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid
SMILES
O[C@@H]1[C@@H](O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-0920000000-eb6cb3a799bd4e70259e
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0090000000-582fa58dfe799f555f7d
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-01q9-0690000000-ea921c1070d79fb8606b
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0920000000-2acc6feb8a821792f63a
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0900000000-2eb3eaf74be1cde9934d
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0900000000-908137ed979bd5990aa9
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-a69751368f3b9c28fded
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-dc082f0f810c6badb866
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03ei-0290000000-ba77117c6385c4c74ea4
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0940000000-da3e00b58237cb4d13f4
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0910000000-5a8824ed936b14eb2418
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-049f0081a61bf95d3dc1
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-91fcce62da1e3e5de229
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-cf5c813c71e73c67b390
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03ei-0290000000-6e3b8b98af2b87ded89c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0940000000-51acaa81d85d4755d122
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-1bdf38c80976bafdecd4
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-8e6691f83ff3f5fba4a3
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-698fb78341b98e4babb5
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-542e5ed32f92a71c0fb4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0090000000-5fef8052ca0f68152e1f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0090000000-b10fcbb05d0e2a638404
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-321c1c4b8b26bba3229b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9060000000-13da4c730131fdbe8390
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0940000000-f4a7d8a39a6bdef61cf3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1390000000-3a2d9f72465d0a264736
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.7591988
predicted
DarkChem Lite v0.1.0
[M-H]-164.4786988
predicted
DarkChem Lite v0.1.0
[M-H]-159.05173
predicted
DeepCCS 1.0 (2019)
[M+H]+165.4068988
predicted
DarkChem Lite v0.1.0
[M+H]+165.3096988
predicted
DarkChem Lite v0.1.0
[M+H]+161.40973
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.3419988
predicted
DarkChem Lite v0.1.0
[M+Na]+165.3596988
predicted
DarkChem Lite v0.1.0
[M+Na]+168.19553
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060568
ChemSpider
102714
ChEBI
83815
ZINC
ZINC000000896945
Predicted Properties
PropertyValueSource
Water Solubility0.295 mg/mLALOGPS
logP0.64ALOGPS
logP1.41Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)5.13Chemaxon
pKa (Strongest Basic)3.66Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area87.78 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity84.73 m3·mol-1Chemaxon
Polarizability27.5 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon