Dataset

Pentamidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00450 contains the MS2 mass spectrum of Pentamidine with the InChIkey XDRYMKDFEDOLFX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
SMILES NC(=N)c(c1)ccc(OCCCCCOc(c2)ccc(C(N)=N)c2)c1
InChI Key XDRYMKDFEDOLFX-UHFFFAOYSA-N
Molecular Formula C19H24N4O2
Exact Mass 340.190 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00450
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL55 ChEMBL
    PNT PDBe
    C07420 KEGG Ligand
    DB00738 DrugBank
    PENTAM 300 clinicaltrials
    PENTAMIDINE clinicaltrials
    PENTAMIDINE ISETHIONATE clinicaltrials
    PENTAMIDINE ISETIONATE clinicaltrials
    PENTACARINAT clinicaltrials
    NEBUPENT clinicaltrials
    45440 BindingDB
    OCZ103-OS clinicaltrials
    HY-B0537 MedChemExpress
    PENTAM rxnorm
    PENTAMIDINE rxnorm
    PENTAMIDINE ISETHIONATE rxnorm
    PENTAMIDINE DailyMed
    J5.512C Nikkaji
    ZINC000001530775 ZINC
    2090 DrugCentral
    DTXSID7023431 EPA CompTox Dashboard
    NEBUPENT rxnorm
    CB4476092 ChemicalBook
    14802371 PubChem: Thomson Pharma
    45081 ChEBI
    MCULE-8512828218 Mcule
    77153 Brenda
    40234 Brenda
    2216 Brenda
    pentamidine DailyMed
    HMDB0014876 Human Metabolome Database
    4735 PubChem
    PD010048 ProbesDrugs
    pentamidine Atlas
    SCHEMBL3329 SureChEMBL
    LSM-4540 LINCS
    100-33-4 ACToR
    PA450850 PharmGKB
    673LC5J4LQ FDA SRS
    1012733 eMolecules
    The data in this table is sourced from UniChem at EBI.