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

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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
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+
n/a
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
isolated
Maxis II HD Q-TOF Bruker
350.128
1
positive
A7_GA7_01_2606.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.711596909550888
0.707250021660667
351.135
[M+H]+
4.149105045170853 ppm
-0.0014568960000360676 Da