Spectrum CCMSLIB00000851028 for NCGC00381152-01_C26H34O7_8,12-Methanocycloocta[3,4]benz[1,2-c]oxepin-8(5H)-carboxylic acid, 3,5a,6,7,7a,9,10,11,12,13,13a,13b-dodecahydro-10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylene-3,9,11-trioxo-, methyl 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/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3
C26H34O7
458.230453428
O=C1OC(C)(C)C2CCC3(C)C(CC4(C(=O)C(O)(C(=O)C3(C(=O)OC)C4=C)C)C)C2(C=C1)C
SGTJQTPUMKGFFZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
458.23
1
negative
A7_RA7_01_8257.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.3825735465833935
0.6938213233501579
503.229
[M+FA-H]-