Spectrum CCMSLIB00005722227 for NCGC00381145-01!(7,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) hexanoate [IIN-based on: CCMSLIB00000845795]

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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
InChI=1S/C21H32O6/c1-5-6-7-8-16(23)27-14-11-13-18(24)26-12-21(13,25)20(4)10-9-15(22)19(2,3)17(14)20/h11,14-15,17,22,25H,5-10,12H2,1-4H3
C21H32O6
380.219888744
O=C1OCC2(O)C1=CC(OC(=O)CCCCC)C3C(C)(C)C(O)CCC32C
CCTUVGJRXQPMOJ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
380.22
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.028091261949204
0.8457797489972941
783.43
[2M+Na]+
0.5776036147765012 ppm
4.525119999243543E-4 Da