Spectrum VF-NPL-QTOF002048 for (E)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyloct-6-enoic acid

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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
QPRODDKTRBCFPV-DHZHZOJOSA-N
C20H26O6
362.17293855199995
O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCCC(C(=O)O)C
InChI=1S/C20H26O6/c1-11(6-5-7-12(2)19(22)23)8-9-14-17(21)16-15(10-26-20(16)24)13(3)18(14)25-4/h8,12,21H,5-7,9-10H2,1-4H3,(H,22,23)/b11-8+

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_C2_712
5.6657 minutes
1.3143275412675517
0.6320579419634939
363.1791
[M+H]+
4.979779948634489 ppm
-0.0018085519999431199 Da