Spectrum VF-NPL-LTQ002062 for licochalcone B

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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/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+
C16H14O5
286.084123548
O=C(C=CC1=CC=C(O)C(O)=C1OC)C2=CC=C(O)C=C2
DRDRYGIIYOPBBZ-XBXARRHUSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_365_p24_B08_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.037580481607994
0.9444464551419619
287.0725791237571
M-H
6952.010470135404 ppm
1.9957315757571337 Da