Spectrum VF-NPL-QTOF003981 for 4-[2-[(2-ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
VDRDRMCAECTSGB-UHFFFAOYSA-N
C17H23NO7
353.147452076
O=C(O)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(CC)C(O)C
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)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_UC_687
2.0825 minutes
1.322068927290291
0.6016994989620434
376.1366
[M+Na]+
1.653856604258384 ppm
-6.220760000132941E-4 Da