Spectrum VF-NPL-QEHF014522 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
45HCD
NP_C4_46_p6_F07_POS_QEHF_214.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.25923922217896
0.7344664891503075
320.0764770507812
[M+NH4]+
14.857727948762374 ppm
-0.00475560921881879 Da