Spectrum VF-NPL-LTQ002936 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
35
MX_C2_789_p24_G07_NEG_iTree_06.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.44938949812135587
0.6483320003672602
481.18355741954986
M-H
100.60016973454906 ppm
0.04840714754988085 Da