Spectrum VF-NPL-QEHF015099 for avicularin

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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/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1
C20H18O11
434.084911396
O=C1C(OC2OC(CO)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4
BDCDNTVZSILEOY-UXYNSRGZSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C6_14_p7_H07_POS_QEHF_584.raw
26
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.746345130328394
0.7287236976897742
473.0480651855469
[M+K]+
285.6923437581461 ppm
-0.13514621045311515 Da