Dataset

Fludrocortisone acetate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU210102 contains the MS2 mass spectrum of Fludrocortisone acetate with the InChIkey SYWHXTATXSMDSB-GSLJADNHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
SMILES CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O
InChI Key SYWHXTATXSMDSB-GSLJADNHSA-N
Molecular Formula C23H31FO6
Exact Mass 422.210 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-AU210102
Version
Author
Maintainer
Language
MetadataPublished 2016-02-21
Related Molecule
  • [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C08186 KEGG Ligand
    CHEMBL1201010 ChEMBL
    J6.287A Nikkaji
    GATCIN CCDC
    1191 DrugCentral
    FLUDROCORTISONE ACETATE rxnorm
    FLUDROCORTISONE ACETATE DailyMed
    FLUDROCORTISONE rxnorm
    FLUDROCORTISONE 21-ACETATE clinicaltrials
    FLORINEF clinicaltrials
    FLUDROCORTISONE ACETATE clinicaltrials
    HY-B1203A MedChemExpress
    LMST02030122 LipidMaps
    DTXSID2023062 EPA CompTox Dashboard
    CB5442481 ChemicalBook
    MCULE-5285000603 Mcule
    fludrocortisone acetate DailyMed
    ZINC000003977990 ZINC
    SCHEMBL4737 SureChEMBL
    5102 ChEBI
    2735171 eMolecules
    31226071 eMolecules
    225609 PubChem
    PD012020 ProbesDrugs
    14782626 PubChem: Thomson Pharma
    514-36-3 ACToR
    V47IF0PVH4 FDA SRS
    The data in this table is sourced from UniChem at EBI.