Spectrum VF-NPL-QEHF009322 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
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+
C20H26O6
362.17293855199995
O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCCC(C(=O)O)C
QPRODDKTRBCFPV-DHZHZOJOSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_712_p16_A03_NEG_QEHF_380.raw
18
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.0326511825336744
0.3514371749588251
361.1656494140625
[M-H]-
0.03637648674300935 ppm
-1.3137937457941007E-5 Da