Spectrum VF-NPL-QEHF003812 for sesamin

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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/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
C20H18O6
354.110338296
O1C2=CC=C(C=C2OC1)C3OCC4C(OCC34)C5=CC=C6OCOC6=C5
PEYUIKBAABKQKQ-AFHBHXEDSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_145_p11_B08_POS_QEHF_482.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.807971108628424
0.8090414643226816
377.0995483398438
[M+Na]+
1.484902749655037 ppm
-5.599561562235067E-4 Da