Spectrum VF-NPL-QEHF009915 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
65HCD
MX_C2_752_p18_G11_POS_QEHF_754.raw
31
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.630987297323397
0.9450463146594059
431.1102600097656
[M+K]+
313.51079009652915 ppm
-0.13515771823438172 Da