Spectrum CCMSLIB00000852633 for NCGC00385440-01_C27H34O9_2-Butenoic acid, 2-(hydroxymethyl)-, (2E)-2-[[[(3aR,4R,6E,9S,10Z,11aS)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl]oxy]carbonyl]-2-buten-1-yl ester, (2E)-

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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
C27H34O9
502.220282668
O=C(OCC(=CC)C(=O)OC1CC(=CCC(OC(=O)C)C(=CC2OC(=O)C(=C)C21)C)C)C(=CC)CO
InChI=1S/C27H34O9/c1-7-19(13-28)26(31)33-14-20(8-2)27(32)36-22-11-15(3)9-10-21(34-18(6)29)16(4)12-23-24(22)17(5)25(30)35-23/h7-9,12,21-24,28H,5,10-11,13-14H2,1-4,6H3/b15-9-,16-12?,19-7+,20-8+/t21-,22+,23-,24+/m0/s1
GBKBPIXSSQJOPJ-VNKWLINDSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
502.22
1
positive
E7_RE7_01_8130.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.712447740029234
0.7579765553104538
503.228
[M+H]+
0.5020944779965644 ppm
-2.5266799997325506E-4 Da