Spectrum VF-NPL-QEHF004756 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
35HCD
MX_C2_245_p16_H08_POS_QEHF_1076.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.54617989704105
0.4530246076524585
460.21771240234386
[M+NH4]+
10.353268741665064 ppm
-0.004764757656175789 Da