Spectrum VF-NPL-QEHF014172 for isokaempferide

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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/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
C16H12O6
300.06338810399996
O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3
VJJZJBUCDWKPLC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C4_34_p10_A04_POS_QEHF_22.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.570521048477727
0.612859763588838
301.0706481933594
[M+H]+
2.35795367246964 ppm
-7.099106405803468E-4 Da