Isosulochrin

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Systematic / IUPAC Name: Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate

ID: Reference7746

Other Names: Benzoic acid, 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxy-, methyl ester

Formula: C17H16O7

Spectral Data

Isosulochrin 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 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 4/10/2018 1:08:23 PM
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Identificators

InChI InChI=1S/C17H16O7/c1-8-4-11(18)15(12(19)5-8)16(21)14-10(17(22)24-3)6-9(23-2)7-13(14)20/h4-7,18-20H,1-3H3
InChI Key XKIBNYJGNBTYMP-UHFFFAOYSA-N
Canonical SMILES CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2C(=O)OC)OC)O)O
CAS
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Other Names Benzoic acid, 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxy-, methyl ester

In Other Databases

PubChem 16681742
ChemSpider 17614392
ChEMBL CHEMBL1387766