Spectrum VF-NPL-QEHF015089 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
22
35HCD
MX_C6_14_p7_H07_NEG_QEHF_586.raw
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.7029231799823348
0.2920023142811263
433.07763671875
[M-H]-
0.003054302237565853 ppm
1.3227499948698096E-6 Da