Dataset

Pentoxifylline

This MassBank record with Accession MSBNK-Athens_Univ-AU226704 contains the MS2 mass spectrum of Pentoxifylline with the InChIkey BYPFEZZEUUWMEJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
SMILES CC(=O)CCCCn1c(=O)c2c(ncn2C)n(c1=O)C
InChI Key BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Molecular Formula C13H18N4O3
Exact Mass 278.138 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-AU226704
Version
Author
Maintainer
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MetadataPublished 2018-12-19
Related Molecule
  • 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138805 Brenda
    HMDB0014944 Human Metabolome Database
    209606 Brenda
    pentoxifylline DailyMed
    CB5721652 ChemicalBook
    MCULE-9951939936 Mcule
    4740 PubChem
    PD000975 ProbesDrugs
    SD6QCT3TSU FDA SRS
    LSM-3285 LINCS
    14799544 PubChem: Thomson Pharma
    6493-05-6 ACToR
    PA450864 PharmGKB
    SCHEMBL34039 SureChEMBL
    715662 eMolecules
    PENTOXIFYLLINE DailyMed
    10850 BindingDB
    C04AD03 clinicaltrials
    PENTOXIFYLLINE clinicaltrials
    PENTOXIL clinicaltrials
    BL 191 clinicaltrials
    BL-191 clinicaltrials
    TRENTAL clinicaltrials
    HY-B0715 MedChemExpress
    7986 ChEBI
    DTXSID7023437 EPA CompTox Dashboard
    2099 DrugCentral
    ZINC000001530776 ZINC
    7095 Guide to Pharmacology
    J3.419C Nikkaji
    JAKGEH CCDC
    PENTOXIFYLLINE rxnorm
    DB00806 DrugBank
    PNX PDBe
    CHEMBL628 ChEMBL
    C07424 KEGG Ligand
    SAM001247011 NIH Clinical Collection
    81044341 PubChem: Drugs of the Future
    The data in this table is sourced from UniChem at EBI.