Metabolite M14 (Ketoconazole)

Name
M14 (Ketoconazole)
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 489.4
Monoisotopic: 488.1381961
Chemical Formula
C24H26Cl2N4O3
InChI Key
LOUXSEJZCPKWAX-UHFFFAOYSA-N
InChI
InChI=1S/C24H26Cl2N4O3/c25-18-1-6-22(23(26)13-18)24(16-29-10-7-28-17-29)32-15-21(33-24)14-31-20-4-2-19(3-5-20)30-11-8-27-9-12-30/h1-7,10,13,17,21,27H,8-9,11-12,14-16H2
IUPAC Name
1-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
SMILES
ClC1=CC=C(C(Cl)=C1)C1(CN2C=CN=C2)OCC(COC2=CC=C(C=C2)N2CCNCC2)O1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0120900000-b349177f4ed2a355fe85
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-47f515eb7d7f834a81ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0000900000-87a58486a2aa5b44eec0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00m0-9141600000-f03116877df0321f102b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-0461900000-337131f7fb628b22a3c9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-5920100000-b9961ec450c5c973eef8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.85231
predicted
DeepCCS 1.0 (2019)
[M+H]+211.21031
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.88695
predicted
DeepCCS 1.0 (2019)
ChemSpider
8656091
Predicted Properties
PropertyValueSource
logP4.58Chemaxon
pKa (Strongest Basic)8.9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area60.78 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity128.5 m3·mol-1Chemaxon
Polarizability50.32 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon