Metabolite M9 (Ketoconazole)

Name
M9 (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
IRTCXTAYXJHAIO-UHFFFAOYSA-N
InChI
InChI=1S/C26H28Cl2N4O5/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/h2-9,12,17,22,25,34H,10-11,13-16H2,1H3
IUPAC Name
1-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)-3-hydroxypiperazin-1-yl]ethan-1-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/MSsplash10-0002-0000190000-7177b9e6ec1491283beb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000190000-37c89f13b901d0b68f58
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-1000590000-ae9e8f3d30232e75be71
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-8120190000-a8c13224d8cc5ed98311
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pbj-2140950000-bc49f6019df4cc8e078b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-5690120000-a80ca54be0aa84813d28
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.76279
predicted
DeepCCS 1.0 (2019)
[M+H]+213.15834
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.13335
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP3.83Chemaxon
pKa (Strongest Acidic)13.13Chemaxon
pKa (Strongest Basic)6.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area89.29 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity139.1 m3·mol-1Chemaxon
Polarizability55.42 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon