Spectrum VF-NPL-QTOF004592 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
FSXIRVCJYLNVMM-UHFFFAOYSA-N
C20H26O6
362.172938552
O=C1OC(O)C(=C1)CCC2(C)C(C)CCC34C(=CC(O)CC32)C(=O)OC4
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

Mass Spectral Metadata

NameValue
LC-ESI-QTOF
MS2
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
40 V
MX_UC_760
4.077 minutes
3.5882514491604285
0.9126171362472557
361.1677
[M-H]-
5.641279660418261 ppm
0.0020374480000100448 Da