Spectrum VF-NPL-QEHF015092 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
35HCD
MX_C6_14_p7_H07_POS_QEHF_580.raw
30
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.470401800878247
0.39934020190231206
435.0921936035156
[M+H]+
1.5807971149154572 ppm
-6.877924843706751E-4 Da