Dataset

Ketoconazole

This MassBank record with Accession MSBNK-Athens_Univ-AU269704 contains the MS2 mass spectrum of Ketoconazole with the InChIkey XMAYWYJOQHXEEK-OZXSUGGESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
SMILES CC(=O)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
InChI Key XMAYWYJOQHXEEK-OZXSUGGESA-N
Molecular Formula C26H28Cl2N4O4
Exact Mass 530.149 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU269704
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:49:58.709968
MetadataModified 2025-02-08T19:11:06.593447
MetadataPublished 2019-05-30
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
229553 Brenda
48336 Rhea
HY-B0105A MedChemExpress
229554 Brenda
DTXSID7029879 EPA CompTox Dashboard
8610 BindingDB
ZINC000000643138 ZINC
J301.871G Nikkaji
ETEXAC CCDC
60666 BindingDB
ketoconazole Atlas
SAM001246983 NIH Clinical Collection
CHEMBL75 ChEMBL
KKK PDBe
48336 ChEBI
456201 PubChem
PD002698 ProbesDrugs
LSM-5430 LINCS
15920168 PubChem: Thomson Pharma
Ketoconazole Selleck
14836683 PubChem: Thomson Pharma
65277-42-1 ACToR
30100403 eMolecules
539792 eMolecules
30512844 eMolecules
11733 Brenda
483 Brenda
69471 Brenda
106354 Brenda
106355 Brenda
CB9146879 ChemicalBook
SCHEMBL8407 SureChEMBL
MCULE-2726394491 Mcule
The data in this table is sourced from UniChem at EBI.