Spectrum CCMSLIB00000851182 for NCGC00380836-01_C19H22O6_(1R,2R,4S,5R,8R,9S,10R,11S,12S)-4,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-9-carboxylic acid

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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/C19H22O6/c1-8-6-18-7-9(8)10(20)5-11(18)19-4-3-12(21)17(2,16(24)25-19)14(19)13(18)15(22)23/h3-4,9-14,20-21H,1,5-7H2,2H3,(H,22,23)/t9-,10+,11-,12+,13-,14-,17-,18+,19-/m1/s1
C19H22O6
346.14163842399995
O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CC(O)C5C(=C)CC14C5
XRIRDTGIFOWQDB-CCGADRJDSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
346.142
1
positive
G11_RG11_01_7986.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.551875748107479
0.8701550821256845
364.175
[M+NH4]+
14.329440516134568 ppm
-0.005218423999963306 Da