RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0136535
RefMet nameDesloratadine
Systematic name13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene
SynonymsPubChem Synonyms
Exact mass310.123676 (neutral)
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View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC19H19ClN2View other entries in RefMet with this formula
Molecular descriptors
Molfile43222 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
InChIKeyJAUOIFJMECXRGI-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESc1cc2CCc3cc(ccc3C(=C3CCNCC3)c2nc1)Cl
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganoheterocyclic compounds
Main ClassBenzocycloheptapyridines
Sub ClassBenzocycloheptapyridines
Distribution of Desloratadine in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Desloratadine
External Links
Pubchem CID124087
ChEBI ID291342
HMDB IDHMDB0015102
Chemspider ID110575
EPA CompToxDTXCID9024196
Spectral data for Desloratadine standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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