Spectrum VF-NPL-QEHF001489 for 15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.0³,⁵]heptadeca-1(17),13,15-triene-2,11-dione

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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/C16H18O6/c1-8-3-2-4-12-16(22-12)15(20)14-9(6-13(19)21-8)5-10(17)7-11(14)18/h5,7-8,12,16-18H,2-4,6H2,1H3
C16H18O6
306.110338296
O=C1OC(C)CCCC2OC2C(=O)C=3C(O)=CC(O)=CC3C1
BVDHPBILFRQGEC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_429_p18_C10_POS_QEHF_177.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.1885136602233075
0.6826614557221065
324.1441650390625
[M+NH4]+
14.664021291145763 ppm
-0.004753256937533479 Da