Spectrum VF-NPL-QEHF010488 for (3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 4-hydroxy-3,5-dimethoxybenzoate

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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/C22H26O12/c1-30-14-6-11(7-15(31-2)17(14)25)21(29)32-9-10-3-4-13(12(24)5-10)33-22-20(28)19(27)18(26)16(8-23)34-22/h3-7,16,18-20,22-28H,8-9H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
C22H26O12
482.14242627199997
O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1)C3=CC(OC)=C(O)C(OC)=C3
SFLVCICJLIKJKU-QKYBYQKWSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_789_p24_G07_POS_QEHF_1116.raw
16
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.2547394093319486
0.22825195771865334
500.1762390136719
[M+NH4]+
9.5311571327666 ppm
-0.004767258328115531 Da