Spectrum CCMSLIB00000849755 for NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione

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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
21178-57-4
n/a
InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+
C16H18O5
290.115423676
O=C1C=CCCCC(OC(=O)CC=2C=C(O)C=C(O)C12)C
AVIRMQMUBGNCKS-GQCTYLIASA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
290.115
1
negative
A6_GA6_01_8203.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.8621266625552089
0.671620225393879
289.108
[M-H]-
0.5107987325955045 ppm
-1.4767599998322112E-4 Da