Spectrum VF-NPL-QEHF023618 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

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/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
454.141638424
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
45HCD
MX_UC_693_p9_E08_NEG_QEHF_660.raw
13
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.305904031245738
0.7558071570082271
453.1343688964844
[M-H]-
0.014283808076658851 ppm
6.472484358255315E-6 Da