Spectrum VF-NPL-QTOF009920 for Villosinol

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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
JCJPVNDLAAXNEX-UHFFFAOYSA-N
C23H22O8
426.13146766399996
O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O
InChI=1S/C23H22O8/c1-10(2)14-5-11-15(30-14)7-13(24)20-21(11)31-19-9-29-16-8-18(28-4)17(27-3)6-12(16)23(19,26)22(20)25/h6-8,14,19,24,26H,1,5,9H2,2-4H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
10 V
MX_C2_545
5.665 minutes
1.5038471904913937
0.5107415032649538
425.1234
[M-H]-
1.8621981287365295 ppm
-7.916639999621111E-4 Da