Spectrum VF-NPL-QEHF010513 for 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one

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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/C21H20O11/c1-29-20-17(27)15-11(24)5-9(22)6-14(15)31-19(20)8-2-3-10(23)13(4-8)32-21-18(28)16(26)12(25)7-30-21/h2-6,12,16,18,21-26,28H,7H2,1H3/t12-,16+,18-,21+/m1/s1
C21H20O11
448.10056146
O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC4OCC(O)C(O)C4O)C3
ASKKBGQVSVTIAW-HVQFUZGHSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_790_p17_D11_POS_QEHF_1124.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.6490572329268876
0.6302387452108161
487.063720703125
[M+K]+
277.46011688142164 ppm
-0.13514075687498917 Da