Spectrum VF-NPL-QTOF008806 for methyl 2-[4-ethenyl-2,6-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]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
ZAUMFTVHLHASMN-UHFFFAOYSA-N
C16H24O5
296.16237386800003
O=C(OC)C(=C)C1C(O)CC(C=C)(C)C(C(=C)CO)C1O
InChI=1S/C16H24O5/c1-6-16(4)7-11(18)12(10(3)15(20)21-5)14(19)13(16)9(2)8-17/h6,11-14,17-19H,1-3,7-8H2,4-5H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C1_698
1.5433 minutes
3.0099768341688016
0.7133478700551813
319.1515
[M+Na]+
2.0174368600937997 ppm
-6.438680000542263E-4 Da