Dataset

Budesonide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU282205 contains the MS2 mass spectrum of Budesonide with the InChIkey VOVIALXJUBGFJZ-VXKMTNQYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1
SMILES [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)CO
InChI Key VOVIALXJUBGFJZ-VXKMTNQYSA-N
Molecular Formula C25H34O6
Exact Mass 430.236 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-AU282205
Version
Author
Maintainer
Language
MetadataPublished 2019-05-31
Related Molecule
  • (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB62129545 ChemicalBook
    8W5 PDBe
    32176552 eMolecules
    PD021645 ProbesDrugs
    CHEMBL2110662 ChEMBL
    2HI1006KPH FDA SRS
    181323 ChEBI
    51372-29-3 ACToR
    14880870 PubChem: Thomson Pharma
    14783106 PubChem: Thomson Pharma
    Budesonide Selleck
    51333-22-3 ACToR
    RHBUXP CCDC
    J261.702A Nikkaji
    ZINC000003938751 ZINC
    SCHEMBL4095 SureChEMBL
    40000 PubChem
    The data in this table is sourced from UniChem at EBI.