Metabolite M8 (Ketoconazole)

Name
M8 (Ketoconazole)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 547.43
Monoisotopic: 546.1436754
Chemical Formula
C26H28Cl2N4O5
InChI Key
OUHYPTYRZZBSJR-UHFFFAOYSA-N
InChI
InChI=1S/C26H28Cl2N4O5/c1-18(33)31-8-10-32(11-9-31)20-3-5-25(24(34)13-20)35-14-21-15-36-26(37-21,16-30-7-6-29-17-30)22-4-2-19(27)12-23(22)28/h2-7,12-13,17,21,34H,8-11,14-16H2,1H3
IUPAC Name
1-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}-3-hydroxyphenyl)piperazin-1-yl]ethan-1-one
SMILES
CC(=O)N1CCN(CC1)C1=CC(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/MSsplash10-0002-0001090000-b5ecf1a02382d0f824ae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0000190000-cb90be0d111920f0d27b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01r2-2003590000-8c7dd9724e6c4bd036a4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-8230290000-864c88c962864f5c1d44
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-1430950000-cb17e838e1a8bf516477
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01w3-4960320000-5464d905adb1544916f9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-212.86609
predicted
DeepCCS 1.0 (2019)
[M+H]+215.26166
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.39784
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP3.89Chemaxon
pKa (Strongest Acidic)10.13Chemaxon
pKa (Strongest Basic)6.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area89.29 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity140.05 m3·mol-1Chemaxon
Polarizability55.75 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon