Spectrum VF-NPL-QEHF007611 for methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(21)13-9(16(22)23-2)5-8(17)6-12(13)20/h3-6,17-20H,1-2H3
C16H14O7
318.073952788
O=C(OC)C=1C=C(O)C=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C
GIJDACMRFIMBET-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_559_p15_F10_POS_QEHF_02.raw
7
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9684899244930936
0.6965814996529684
341.0631713867188
[M+Na]+
1.6167130533563276 ppm
-5.514012812000146E-4 Da