Spectrum VF-NPL-QEHF000907 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
358.14163842399995
O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3
MATGKVZWFZHCLI-LSDHHAIUSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_162_p2_H04_POS_QEHF_198.raw
11
positive
MS2
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
direct injection
4.178107995472265
0.6591537403916933
376.1754455566406
[M+NH4]+
12.687875872086993 ppm
-0.004772867359349675 Da