Metabolite M7 (Ketoconazole)

Name
M7 (Ketoconazole)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 517.36
Monoisotopic: 516.0967252
Chemical Formula
C24H22Cl2N4O5
InChI Key
HQSHCFXABCJJOF-UHFFFAOYSA-N
InChI
InChI=1S/C24H22Cl2N4O5/c25-16-1-6-20(21(26)11-16)24(14-29-9-7-27-15-29)34-13-19(35-24)12-33-18-4-2-17(3-5-18)30-10-8-28-22(31)23(30)32/h1-7,9,11,15,19H,8,10,12-14H2,(H,28,31)
IUPAC Name
1-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine-2,3-dione
SMILES
ClC1=CC=C(C(Cl)=C1)C1(CN2C=CN=C2)OCC(COC2=CC=C(C=C2)N2CCNC(=O)C2=O)O1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0001190000-ddaf486fc633c0b80214
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01bc-2020950000-35a1dfadb8c5e979fe84
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-1010940000-d71427ed51cc2caa79e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9120200000-f6a7127b67ceb8eaa62f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7c-0270910000-5479cffbc952e19f7c16
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9730200000-63357d32d4da21142735
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.10576
predicted
DeepCCS 1.0 (2019)
[M+H]+207.50134
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.52612
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP3.32Chemaxon
pKa (Strongest Acidic)10.73Chemaxon
pKa (Strongest Basic)6.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area94.92 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity127.84 m3·mol-1Chemaxon
Polarizability50.65 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon