Metabolite M6 (Ketoconazole)

Name
M6 (Ketoconazole)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 563.43
Monoisotopic: 562.13859
Chemical Formula
C26H28Cl2N4O6
InChI Key
QANRVZKCPLQUAV-UHFFFAOYSA-N
InChI
InChI=1S/C26H28Cl2N4O6/c1-17(33)31-8-10-32(11-9-31)22-4-5-23(25(35)24(22)34)36-13-19-14-37-26(38-19,15-30-7-6-29-16-30)20-3-2-18(27)12-21(20)28/h2-7,12,16,19,34-35H,8-11,13-15H2,1H3
IUPAC Name
1-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}-2,3-dihydroxyphenyl)piperazin-1-yl]ethan-1-one
SMILES
CC(=O)N1CCN(CC1)C1=C(O)C(O)=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0002190000-e06c88c599ca3bca54fc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1033690000-8907915769c621d12e00
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0090020000-f252a13cc21cda1905aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w93-4460790000-6e90b3f00ccd5ad4832c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ldi-5090350000-3bf9efefa6277b861457
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08gi-7494470000-3f23da686f763dced134
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.24669
predicted
DeepCCS 1.0 (2019)
[M+H]+215.64226
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.55478
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP3.58Chemaxon
pKa (Strongest Acidic)10.06Chemaxon
pKa (Strongest Basic)6.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area109.52 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity142.03 m3·mol-1Chemaxon
Polarizability56.46 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon