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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Maintainer
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MetadataPublished 2017-01-05
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
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    CHEBI:3561 chebi
    CHEMBL1000 chembl
    4176 surechembl
    2678 pubchem
    1214 gtopdb
    1215 gtopdb
    1222 gtopdb
    PD003052 probes_and_drugs
    243374 brenda
    YO7261ME24 fdasrs
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    NCT01495338 clinicaltrials
    NCT01495338 clinicaltrials
    NCT01551056 clinicaltrials
    NCT01622283 clinicaltrials
    NCT01685242 clinicaltrials
    NCT01748344 clinicaltrials
    NCT01781507 clinicaltrials
    NCT01825655 clinicaltrials
    NCT01881113 clinicaltrials
    NCT01916226 clinicaltrials
    NCT01940393 clinicaltrials
    NCT01981499 clinicaltrials
    NCT01985789 clinicaltrials
    NCT02132169 clinicaltrials
    NCT02205489 clinicaltrials
    NCT02447393 clinicaltrials
    NCT02535416 clinicaltrials
    NCT02543346 clinicaltrials
    NCT02583594 clinicaltrials
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    NCT02865018 clinicaltrials
    NCT02932774 clinicaltrials
    NCT03192488 clinicaltrials
    NCT03368664 clinicaltrials
    NCT03772158 clinicaltrials
    NCT04237090 clinicaltrials
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    Molport-002-506-309 molport
    581 drugcentral
    22890 bindingdb
    The data in this table is sourced from UniChem at EBI.