Spectrum VF-NPL-QEHF009775 for (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

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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/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19+,20-/m1/s1
C20H30O13
478.16864102
OCC1(O)COC(OCC2OC(OC=3C=C(OC)C(OC)=C(OC)C3)C(O)C(O)C2O)C1O
CKGKQISENBKOCA-NHBPFIHPSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_744_p09_H09_POS_QEHF_672.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.9432667275872129
0.3379951122405712
501.1578369140625
[M+Na]+
1.1455591337291207 ppm
-5.741059375168334E-4 Da