Spectrum VF-NPL-QEHF024204 for 5-hydroxy-7-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

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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/c1-11-3-6-20-10-25-18(24)14(20)8-13(21)9-15(20)19(11,2)5-4-12-7-16(22)26-17(12)23/h7-8,11,13,15,17,21,23H,3-6,9-10H2,1-2H3
C20H26O6
362.17293855199995
O=C1OC(O)C(=C1)CCC2(C)C(C)CCC34C(=CC(O)CC32)C(=O)OC4
FSXIRVCJYLNVMM-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_760_p10_H06_NEG_QEHF_980.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.3109569662016303
0.6719680328568253
361.1656494140625
[M-H]-
0.03637648674300935 ppm
-1.3137937457941007E-5 Da