Spectrum VF-NPL-QEHF000908 for matairesinol

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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/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
C20H22O6
358.141638424
O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3
MATGKVZWFZHCLI-LSDHHAIUSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_162_p2_H04_POS_QEHF_198.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9364140954751945
0.6361095805190567
376.1754455566406
[M+NH4]+
12.687875872238102 ppm
-0.0047728673594065185 Da