Spectrum VF-NPL-QEHF003528 for isoimperatorin

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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/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
C16H14O4
270.089208928
O=C1OC=2C=C3OC=CC3=C(OCC=C(C)C)C2C=C1
IGWDEVSBEKYORK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_111_p14_H03_POS_QEHF_302.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9107798481331493
0.7197239471535491
293.0784301757812
[M+Na]+
1.8723732705408822 ppm
-5.48752218833215E-4 Da