Spectrum VF-NPL-QTOF001468 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

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
SFLVCICJLIKJKU-QKYBYQKWSA-N
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
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

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_C2_789
2.8057 minutes
0.6213383241309343
0.38605920696327295
500.1756
[M+NH4]+
10.808747967745903 ppm
-0.005406272000016088 Da