Spectrum CCMSLIB00000848854 for NCGC00384522-01!

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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
n/a
n/a
InChI=1S/C20H22O6/c1-5-11(3)18(21)25-16-9-13-8-14(24-20(13)23)6-10(2)7-15-17(16)12(4)19(22)26-15/h5,7-8,14-17H,4,6,9H2,1-3H3/b10-7+,11-5-/t14?,15-,16+,17+/m1/s1
C20H22O6
358.14163842399995
O=C(OC1CC2=CC(OC2=O)CC(=CC3OC(=O)C(=C)C31)C)C(=CC)C
FTPHYXGWMIZVMP-UGZAWPFQSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
358.142
1
positive
A5_GA5_01_2903.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.9738303532431565
0.8300443252428327
376.176
[M+NH4]+
11.213963676542239 ppm
-0.004218423999986953 Da