Spectrum VF-NPL-LTQ005690 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
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
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
FQWLMRXWKZGLFI-PAKBJIOWSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_693_p09_E08_NEG_iTree_04.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.649018989211903
0.89966849642842
453.2002227783203
M-H
145.32286395759144 ppm
0.06586035432036397 Da