Spectrum CCMSLIB00000847207 for NCGC00180397-02!4-(2,4-dihydroxy-3,5-dimethylbenzoyl)oxy-2-hydroxy-3,5-dimethylbenzoic acid

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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
n/a
n/a
InChI=1S/C18H18O7/c1-7-5-12(14(20)9(3)13(7)19)18(24)25-16-8(2)6-11(17(22)23)15(21)10(16)4/h5-6,19-21H,1-4H3,(H,22,23)
C18H18O7
346.105252916
O=C(O)C=1C=C(C(OC(=O)C=2C=C(C(O)=C(C2O)C)C)=C(C1O)C)C
WKHWTIZYRUWECB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
346.105
1
negative
A10_GA10_01_3025.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.0444009372892615
0.4753273507232607
345.098
[M-H]-
0.06689114402266906 ppm
2.3084000019935047E-5 Da