Spectrum VF-NPL-QEHF000913 for 3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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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/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3
C20H16O5
336.09977361200004
O=C1C2=CC=C3C(C(=O)CC(O)(C)C3)=C2C(=O)C=4C=CC=C(OC)C14
XZLGWJORNHETKI-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_164_p13_G09_POS_QEHF_204.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.281887743578063
0.5873888821189029
337.1070556640625
[M+H]+
2.0407402514328963 ppm
-6.879479375356823E-4 Da