Spectrum VF-NPL-QEHF009908 for [(5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate

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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/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15?,16-,20+/m0/s1
C20H24O8
392.147117728
O=C(OC)C(=C)C1C(O)C2C(=C)C(=O)OCC2(C=C)CC1OC(=O)C(=C)CO
FZALQGCQQJLGKE-ZBUWNZDNSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_752_p18_G11_NEG_QEHF_760.raw
60
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.187923625551669
0.7926121437012127
391.1398315429688
[M-H]-
0.026039360846176154 ppm
-1.0185031214859919E-5 Da