Systematic / IUPAC Name: (3R,4S)-6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-isochromene-7-carboxylic acid
ID: Reference7609
Other Names:
Dihydrocitrinone;
1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-, (3R-trans-)-
Formula: C13H14O6
(3R,4S)-6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-isochromene-7-carboxylic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
No. of Spectral Trees | 1 |
No. of Spectra | 162 |
Tandem Spectra | MS1, MS2 |
Ionization Methods | NSI |
Analyzers | FT |
Last Modification | 3/21/2018 2:38:48 PM |
InChI | InChI=1S/C13H14O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,14-15H,1-3H3,(H,16,17)/t4-,6-/m1/s1 |
InChI Key | VVVMDYGNIVXIIG-INEUFUBQSA-N |
Canonical SMILES | CC1C(OC(=O)C2=C1C(=C(C(=C2O)C(=O)O)O)C)C |
CAS | |
Splash | |
Other Names |
Dihydrocitrinone; 1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-, (3R-trans-)- |
ChemSpider | 143160 |
ChemIDPlus | 065718856 |
PubChem | 163095 |
ChEMBL | CHEMBL465858 |