Spectrum CCMSLIB00000080614 for "MLS000876965-01!(6aR,9R,9aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione"

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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
C23H26O5
382.178023932
O=C1OC2(C(=O)C=C3C=C(OC=C3C2C1C(=O)C)C=CC(=CC(C)CC)C)C
InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20-,21-,23-/m0/s1
GAIVGINVGXHEIA-ZAAJWPAISA-N

Mass Spectral Metadata

NameValue
LC-ESI
NIH Natural Product Library
qTof
382.178
1
p2-G11_GG11_01_18059.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY
vphelan, Dorrestein, VVP/LMS
positive
6.5164676364336955
0.8659641719466166
383.186
[M+H]+
0.015835651627900436 ppm
6.068000004688656E-6 Da