Spectrum CCMSLIB00000855879 for NCGC00169210-02_C21H26O8_2-Propenoic acid, 2-methyl-, (3aS,4S,5R,6R,8Z,10R,11aR)-5-(acetyloxy)-2,3,3a,4,5,6,7,10,11,11a-decahydro-6-hydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl ester

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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/C21H26O8/c1-10(2)19(24)29-17-16-12(4)20(25)28-14(16)9-11(3)7-8-15(23)21(6,26)18(17)27-13(5)22/h7-8,11,14,16-18,26H,1,4,9H2,2-3,5-6H3/b8-7-/t11-,14+,16-,17-,18+,21-/m0/s1
C21H26O8
406.162767792
O=C(OC1C(OC(=O)C)C(O)(C(=O)C=CC(C)CC2OC(=O)C(=C)C21)C)C(=C)C
COWWBPRRBQOULA-NABHEWRGSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
406.163
1
positive
G9_GG9_01_8094.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.398724457100111
0.8044396629820108
424.197
[M+NH4]+
10.249464282002863 ppm
-0.0043477920000327686 Da