Spectrum CCMSLIB00000851942 for NCGC00381300-01_C21H19ClO6_[5-(Benzoyloxy)-3-chloro-4,6-dihydroxy-1-cyclohexen-1-yl]methyl benzoate

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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/C21H19ClO6/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,23-24H,12H2
C21H19ClO6
402.087016008
O=C(OCC1=CC(Cl)C(O)C(OC(=O)C=2C=CC=CC2)C1O)C=3C=CC=CC3
QUOOWFYEPMIYFF-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
402.087
1
positive
A8_GA8_01_7996.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.1399873245079104
0.40544540288935177
403.094
[M+H]+
2.4460994209388875 ppm
-9.8600799998394E-4 Da