Spectrum VF-NPL-QEHF022127 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
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+
C15H17NO5
291.11067264400003
O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C(O)C=CC
BYCOQXVBFQHWPL-NSCUHMNNSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_47_p1_G07_POS_QEHF_194.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.310576587510484
0.8515493686988201
330.0738220214844
[M+K]+
409.45574443906 ppm
-0.13515062251565269 Da