Spectrum VF-NPL-QTOF005159 for 8-methoxy-7-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one

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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
QUKDLMFYXITHBM-XYOKQWHBSA-N
C20H20O6
356.12598835999995
O=C1OC=2C(OC)=C(OCC=C(C)CC3OC(=O)C(=C3)C)C=CC2C=C1
InChI=1S/C20H20O6/c1-12(10-15-11-13(2)20(22)25-15)8-9-24-16-6-4-14-5-7-17(21)26-18(14)19(16)23-3/h4-8,11,15H,9-10H2,1-3H3/b12-8+

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_C2_456
5.3123 minutes
2.821055498996682
0.7139664621876312
379.1144
[M+Na]+
3.582981812306126 ppm
-0.0013583599999833496 Da