Metabolite M12 (Ketoconazole)

Name
M12 (Ketoconazole)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 545.42
Monoisotopic: 544.1280254
Chemical Formula
C26H26Cl2N4O5
InChI Key
SALBODUDMIOQEO-UHFFFAOYSA-N
InChI
InChI=1S/C26H26Cl2N4O5/c1-18(33)31-10-11-32(25(34)13-31)20-3-5-21(6-4-20)35-14-22-15-36-26(37-22,16-30-9-8-29-17-30)23-7-2-19(27)12-24(23)28/h2-9,12,17,22H,10-11,13-16H2,1H3
IUPAC Name
4-acetyl-1-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-2-one
SMILES
CC(=O)N1CCN(C(=O)C1)C1=CC=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/MSsplash10-0002-0000090000-5443b8b1dbe72c2d9f0e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000190000-b79e3495185b9c6a4b75
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1000690000-992c804593862c5d8a0a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-9030160000-8c167e71f945cf38e36f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k92-3150960000-d0071ee12cb3e67ee848
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8i-8960320000-fb1a6ea22122a0f1b2ff
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-209.58716
predicted
DeepCCS 1.0 (2019)
[M+H]+211.98273
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.89525
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP3.06Chemaxon
pKa (Strongest Acidic)15.31Chemaxon
pKa (Strongest Basic)6.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area86.13 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity137.03 m3·mol-1Chemaxon
Polarizability55.06 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon