Spectrum VF-NPL-QEHF009916 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
35HCD
MX_C2_752_p18_G11_POS_QEHF_756.raw
22
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.3202675291502395
0.7686760486254006
410.1809387207031
[M+NH4]+
11.602214651305236 ppm
-0.004759007296911477 Da