Spectrum VF-NPL-QTOF004359 for 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

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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
FQWLMRXWKZGLFI-PAKBJIOWSA-N
C28H22O6
454.14163842399995
OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(O)C=C(O)C5)C32
InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28-/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
40 V
MX_UC_693
3.896 minutes
4.160752422527261
0.9269524371776087
453.1341
[M-H]-
0.5791309900765611 ppm
-2.624239999704514E-4 Da