Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU273805 contains the MS2 mass spectrum of Bosentan with the InChIkey GJPICJJJRGTNOD-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
SMILES COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
InChI Key GJPICJJJRGTNOD-UHFFFAOYSA-N
Molecular Formula C27H29N5O6S
Exact Mass 551.184 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-AU273805
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MetadataPublished 2019-05-30
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
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    CB3425624 ChemicalBook
    K86 PDBe
    HMDB0014699 Human Metabolome Database
    PA10034 PharmGKB
    MCULE-3074160312 Mcule
    SCHEMBL4218 SureChEMBL
    104865 PubChem
    PD009964 ProbesDrugs
    256758 Brenda
    14763764 PubChem: Thomson Pharma
    LSM-5825 LINCS
    147536-97-8 ACToR
    XUL93R30K2 FDA SRS
    2728688 eMolecules
    DB00559 DrugBank
    CHEMBL957 ChEMBL
    51450 ChEBI
    12014838 PubChem: Drugs of the Future
    BOSENTAN DailyMed
    50061101 BindingDB
    BOSENTAN MONOHYDRATE rxnorm
    BOSENTAN rxnorm
    BOSENTAN ANHYDROUS rxnorm
    BOSENTAN clinicaltrials
    TRACLEER clinicaltrials
    BOSENTAN MONOHYDRATE clinicaltrials
    HY-A0013 MedChemExpress
    DTXSID7046627 EPA CompTox Dashboard
    392 DrugCentral
    ZINC000001538857 ZINC
    3494 Guide to Pharmacology
    J594.472D Nikkaji
    NEQHEY CCDC
    TRACLEER rxnorm
    The data in this table is sourced from UniChem at EBI.