Spectrum CCMSLIB00000851650 for NCGC00169701-03_C20H22O6_2(3H)-Furanone, dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-

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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
580-72-3
n/a
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
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
358.142
1
positive
C3_GC3_01_8163.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.9899422175412487
0.5721559815712839
359.149
[M+H]+
1.6940712627615186 ppm
-6.084239999495367E-4 Da