Spectrum VF-NPL-QEHF003810 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
354.11033829599995
O1C2=CC=C(C=C2OC1)C3OCC4C(OCC34)C5=CC=C6OCOC6=C5
PEYUIKBAABKQKQ-AFHBHXEDSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_145_p11_B08_NEG_QEHF_490.raw
10
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.931726509737424
0.5333157708814805
353.1030578613281
[M-H]-
0.012559143111706288 ppm
-4.434671836861526E-6 Da