Spectrum CCMSLIB00000845451 for NCGC00180191-03!8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one

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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
n/a
n/a
InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3
C15H16O5
276.099773612
O=C1OC2=C(C=C1)C=CC(OC)=C2C(O)C(O)C(=C)C
DKEANOQWICTXTP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
276.1
1
positive
E2_RE2_01_2758.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.201849142515629
0.7232165922751704
259.096
[M-H2O+H]+
13.880523049392467 ppm
0.0035963880000053905 Da