Spectrum VF-NPL-QEHF010517 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
45HCD
MX_C2_790_p17_D11_POS_QEHF_1126.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.3676276813976775
0.7600893209951236
466.1343688964844
[M+NH4]+
10.238600356679083 ppm
-0.004772563515643924 Da