Spectrum VF-NPL-QEHF017192 for 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-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/C19H18O5/c1-10-14-7-12(18(21)11(2)20)3-5-15(14)24-19(10)13-4-6-16-17(8-13)23-9-22-16/h3-8,11,18,20-21H,9H2,1-2H3
C19H18O5
326.115423676
OC(C1=CC=C2OC(C=3C=CC=4OCOC4C3)=C(C2=C1)C)C(O)C
BAUXUWNOTMKKET-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1213_p16_E03_POS_QEHF_785.raw
40
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.69310507427534
0.7061133503653088
344.1492309570312
[M+NH4]+
13.868166886605158 ppm
-0.004772718968808931 Da