Spectrum VF-NPL-QEHF010921 for xanthohumol

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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/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
C21H22O5
354.146723804
O=C(C=CC1=CC=C(O)C=C1)C=2C(OC)=CC(O)=C(C2O)CC=C(C)C
ORXQGKIUCDPEAJ-YRNVUSSQSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_85_p24_B03_NEG_QEHF_240.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.5744710249828144
0.46559436503081764
353.1394348144531
[M-H]-
0.0367830538868551 ppm
-1.2989546860353585E-5 Da