Spectrum VF-NPL-QEHF005864 for fraxin

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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/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1
C16H18O10
370.089996776
O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C(OC)=CC2C=C1
CRSFLLTWRCYNNX-QBNNUVSCSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_374_p06_G03_NEG_QEHF_1840.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.7628330705651478
0.342464295689041
369.0827026367188
[M-H]-
0.04914692857224806 ppm
-1.813928122373909E-5 Da