Spectrum CCMSLIB00005435641 for Jatrointelone K from S.guyanensis

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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/C20H26O4/c1-9-8-12-11(19(12,3)4)6-7-20(5)18(24-20)14-13(15(9)21)16(22)10(2)17(14)23/h8,10-12,16,18,22H,6-7H2,1-5H3/b9-8+/t10-,11-,12+,16-,18-,20-/m0/s1
C20H26O4
330.183109312
O=C1C(=CC2C(CCC3(OC3C=4C(=O)C(C)C(O)C14)C)C2(C)C)C
WFLLVVSLSCDBAP-CURFQEIUSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Isolated
qTof
330.185
1
f.simonremy/st_sguyanensis_gnps/JatrointeloneK_M+H.mgf;
GNPS-LIBRARY
simonremy, Litaudon / Touboul, Simon REMY
positive
4.094117301858772
0.9054198868649073
330.185
[M+H]+
3047.017011675264 ppm
-1.0060793119999971 Da