Spectrum CCMSLIB00000853098 for NCGC00381076-01_C17H23NO7_4-[(2-{[(2-Ethyl-2,3-dihydroxybutanoyl)oxy]methyl}phenyl)amino]-4-oxobutanoic acid

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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
n/a
InChI=1S/C17H23NO7/c1-3-17(24,11(2)19)16(23)25-10-12-6-4-5-7-13(12)18-14(20)8-9-15(21)22/h4-7,11,19,24H,3,8-10H2,1-2H3,(H,18,20)(H,21,22)
C17H23NO7
353.14745207600004
O=C(O)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(CC)C(O)C
VDRDRMCAECTSGB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
353.147
1
positive
A3_RA3_01_7938.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.536979659524123
0.4017158898850353
354.155
[M+H]+
1.1917832589219362 ppm
-4.220760000634982E-4 Da