Spectrum VF-NPL-QTOF002228 for 1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one

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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
PASZRDILCDRSOZ-UHFFFAOYSA-N
C20H24O4
328.167459248
O=C(CCC1=CC=C(O)C=C1)CC(OC)CCC2=CC=C(O)C=C2
InChI=1S/C20H24O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-5,8-11,20-22H,6-7,12-14H2,1H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_UC_1756
4.751 minutes
0.7519297212559182
0.4672002041499731
329.1746
[M+H]+
2.5191737151113136 ppm
-8.292480000022806E-4 Da