Dataset

Cetirizine

This MassBank record with Accession MSBNK-UFZ-UF411002 contains the MS2 mass spectrum of Cetirizine with the InChIkey ZKLPARSLTMPFCP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
SMILES OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
InChI Key ZKLPARSLTMPFCP-UHFFFAOYSA-N
Molecular Formula C21H25ClN2O3
Exact Mass 388.155 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-UFZ-UF411002
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MetadataPublished 2017-01-05
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J23.322F Nikkaji
    22890 BindingDB
    CETIRIZINE DailyMed
    ZYRTEC rxnorm
    CETIRIZINE HYDROCHLORIDE rxnorm
    CETIRIZINE rxnorm
    ZERVIATE rxnorm
    P 071 clinicaltrials
    P-071 clinicaltrials
    CETIDERM clinicaltrials
    CETIRIZINE clinicaltrials
    CETIRIZINE DIHYDROCHLORIDE clinicaltrials
    CETIRIZINE HYDROCHLORIDE clinicaltrials
    ZYRTEC clinicaltrials
    ZERVIATE clinicaltrials
    AC-170 clinicaltrials
    QUZYTTIR clinicaltrials
    HY-17042 MedChemExpress
    YO7261ME24 FDA SRS
    243374 Brenda
    DTXSID4022787 EPA CompTox Dashboard
    581 DrugCentral
    3561 ChEBI
    CHEMBL1000 ChEMBL
    DB00341 DrugBank
    C07778 KEGG Ligand
    1222 Guide to Pharmacology
    SAM002589989 NIH Clinical Collection
    HMDB0005032 Human Metabolome Database
    CB3440625 ChemicalBook
    cetirizine DailyMed
    MCULE-8668839822 Mcule
    PD003052 ProbesDrugs
    LSM-1544 LINCS
    SCHEMBL4176 SureChEMBL
    83881-51-0 ACToR
    PA448905 PharmGKB
    14756386 PubChem: Thomson Pharma
    2678 PubChem
    901608 eMolecules
    The data in this table is sourced from UniChem at EBI.