Spectrum CCMSLIB00005719104 for Isoarthonin

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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/C25H32N2O4/c1-5-18(4)22(27-23(28)19-12-8-6-9-13-19)24(29)26-21(17(2)3)16-31-25(30)20-14-10-7-11-15-20/h6-15,17-18,21-22H,5,16H2,1-4H3,(H,26,29)(H,27,28)
C25H32N2O4
424.236207504
O=C(OCC(N=C(O)C(N=C(O)C=1C=CC=CC1)C(C)CC)C(C)C)C=2C=CC=CC2
CYKHBJCXJDXSPW-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
424.236
1
NEG_293_Isoarthonin_mH_@176.835_merged.mzXML
MS2
LDB_POSITIVE
Damien OLIVIER, David RONDEAU Thomas DELHAYE, mpanitchpakdi
negative
1.6070848640533033
0.24001390781898008
423.228
[M-H]-
2.200950787739258 ppm
-9.315039999933106E-4 Da