Spectrum VF-NPL-QEHF023566 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
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
353.147452076
O=C(O)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(CC)C(O)C
VDRDRMCAECTSGB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_687_p9_G07_POS_QEHF_616.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.7427385349011835
0.6146675893280424
371.1812744140625
[M+NH4]+
12.817623801238156 ppm
-0.004757661937503599 Da