Spectrum CCMSLIB00000848205 for NCGC00385047-01![1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate

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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/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3
C26H32O5
424.22497412399997
O=C1OC=2C=C(OCC3C(=C)CCC4C(C)(C)C(OC(=O)C)CCC34C)C=CC2C=C1
MNGYOFNIAOWXIT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
425.232
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
424.225
1
positive
E11_GE11_01_2819.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.0691198467168146
0.652937488911182
[M+H]+
2.2202562364621152 ppm
-9.441239999432582E-4 Da