Metabolite M15 (Ketoconazole)

Name

M15 (Ketoconazole)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 420.29
Monoisotopic: 419.0803469

Chemical Formula

C₂₀H₁₉Cl₂N₃O₃

InChI Key

JJAHMLRQDQLJJE-UHFFFAOYSA-N

InChI

InChI=1S/C20H19Cl2N3O3/c21-14-1-6-18(19(22)9-14)20(12-25-8-7-24-13-25)27-11-17(28-20)10-26-16-4-2-15(23)3-5-16/h1-9,13,17H,10-12,23H2

IUPAC Name

4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}aniline

SMILES

NC1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03k9-0009800000-e6abc8138514e09db101
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aor-0971800000-ef96ccf82e5b826cf75e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1014900000-7275eb58545a09e820cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9260100000-1e78adffcdc4f6acc82c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ri-4396300000-97a41b6526dd0c75e014
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a5c-9842000000-aedbc1690b024d592e67

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.97612	predicted	DeepCCS 1.0 (2019)
[M+H]+	191.3341	predicted	DeepCCS 1.0 (2019)
[M+Na]+	198.05408	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties