Spectrum VF-NPL-QEHF004749 for Lusitanicoside

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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/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3/t10-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1
C21H30O10
442.18389716
OC1C(O)C(OCC2OC(OC3=CC=C(C=C3)CC=C)C(O)C(O)C2O)OC(C)C1O
DAELTTGCCPRYTP-ZLQZEYEISA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_245_p16_H08_NEG_QEHF_1080.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.6833068473730206
0.49034614831519785
441.1766052246094
[M-H]-
0.03612020778297796 ppm
-1.593539064970173E-5 Da