Spectrum VF-NPL-LTQ005792 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
362.172938552
O=C1OC(O)C(=C1)CCC2(C)C(C)CCC34C(=CC(O)CC32)C(=O)OC4
FSXIRVCJYLNVMM-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_760_p10_H06_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.91693775682961
0.569725461134963
361.24474080403644
M-H
218.9049226306162 ppm
0.0790782520364246 Da