Spectrum VF-NPL-LTQ001687 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
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
C16H24O5
296.16237386800003
O=C(OC)C(=C)C1C(O)CC(C=C)(C)C(C(=C)CO)C1O
ZAUMFTVHLHASMN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_698_p7_B06_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.1355279012076163
0.6908762766708155
335.12824271065847
M+H
113263.8017483664 ppm
37.95789884265844 Da