Spectrum VF-NPL-QEHF014519 for Hieracin

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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/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
C15H10O7
302.04265266
O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3
ARSRJFRKVXALTF-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
54
45HCD
NP_C4_46_p6_F07_POS_QEHF_212.raw
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.200203826905941
0.6218282766897235
303.0499267578125
[M+H]+
2.2963285123769723 ppm
-6.95902187487718E-4 Da