Spectrum VF-NPL-QEHF007060 for 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)-

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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
OAGXTVOZBKKJKA-UHFFFAOYSA-N
InChI=1S/C19H22O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,17,20,22-24H,3-4,8-9,12H2
C19H22O5
330.146723804
O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2

Mass Spectral Metadata

NameValue
[M+H]+
35HCD
MX_C2_494_p15_G05_POS_QEHF_698.raw
24
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.192663144084319
0.5229764584215637
331.1539916992188
2.1201761076966394 ppm
-7.021047811690551E-4 Da