Cannabidiolic acid

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Systematic / IUPAC Name: 2,4-Dihydroxy-3-[(1R,6R)-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-6-pentylbenzoic acid

ID: Reference5775

Other Names: CBDA;
2,4-Dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;
3-p-Mentha-1,8-dien-3-yl-6-pentyl-β-resorcylic acid;
Benzoic acid, 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-6-pentyl-

Formula: C22H30O4

Class: Drugs of Abuse/Illegal Drugs Endogenous Metabolites

Spectral Data

Cannabidiolic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Plus Orbitrap
No. of Spectral Trees 4
No. of Spectra 464
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/7/2016 7:51:15 AM
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Identificators

InChI InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1
InChI Key WVOLTBSCXRRQFR-DLBZAZTESA-N
Canonical SMILES CCCCCC1=CC(=C(C(=C1C(=O)O)O)C2C=C(CCC2C(=C)C)C)O
CAS 1244582
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Other Names CBDA;
2,4-Dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;
3-p-Mentha-1,8-dien-3-yl-6-pentyl-β-resorcylic acid;
Benzoic acid, 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-6-pentyl-

In Other Databases

ChEBI CHEBI:3359
KEGG C10784
ChemIDPlus 001244582
ChemSpider 141099
ChEMBL CHEMBL498672
PubChem 160570