Spectrum VF-NPL-QEHF022120 for 4-[[2-[(E)-1-hydroxybut-2-enyl]-5-oxooxolan-3-yl]amino]benzoic 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
C15H17NO5
InChI=1S/C15H17NO5/c1-2-3-12(17)14-11(8-13(18)21-14)16-10-6-4-9(5-7-10)15(19)20/h2-7,11-12,14,16-17H,8H2,1H3,(H,19,20)/b3-2+
291.11067264400003
O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C(O)C=CC
BYCOQXVBFQHWPL-NSCUHMNNSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_47_p1_G07_NEG_QEHF_200.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.2931653779752823
0.44449327347284273
290.1033935546875
[M-H]-
0.01064900518679289 ppm
-3.0893125426700863E-6 Da