Spectrum CCMSLIB00005722003 for NCGC00347679-02!5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one [IIN-based on: CCMSLIB00000846396]

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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/C19H23ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,17,21,23H,5H2,1-4H3/b7-6+,12-8+
C19H23ClO4
350.128486896
O=C1C(Cl)=C2C=C(OC=C2C(O)C1(O)C)C=CC(=CC(C)CC)C
ZFOBGKZKFOAYTR-ZYUHXDNHSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
350.129
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
0.0708771519208223
0.10225411558850402
373.118
[M+Na]+
0.6885114094015168 ppm
-2.568960000530751E-4 Da