Spectrum VF-NPL-LTQ005676 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
353.14745207600004
O=C(O)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(CC)C(O)C
VDRDRMCAECTSGB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_687_p09_G07_NEG_iTree_04.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.3371937332778321
0.30692696300222994
352.10705896326016
M-H
94.0541005834905 ppm
-0.03311711273988749 Da