Spectrum VF-NPL-LTQ002371 for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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
InChI=1S/C21H22O10/c22-12-3-5-13(6-4-12)30-21-20(28)19(27)18(26)16(31-21)10-29-17(25)8-2-11-1-7-14(23)15(24)9-11/h1-9,16,18-24,26-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1
C21H22O10
434.121296904
O=C(OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3
OONDLKCAZJZRCW-CTPWMPFQSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_526_p02_H07_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.5909043703435406
0.8524948047342416
433.17086375843394
M-H
131.22501809265134 ppm
0.056842854433909906 Da