Spectrum VF-NPL-LTQ000626 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
336.099773612
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
35
MX_C1_164_p13_G09_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.4883935636956687
0.7157660044115977
337.1419321695964
M+H
101.40701685009034 ppm
0.034188557596394276 Da