Spectrum VF-NPL-QEHF021272 for 5-amino-3-[(2E)-2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl]-5-oxopentanoic acid

Rating: (*)★(*)★(*)★(*)☆( )☆
  • 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/C15H23NO4/c1-9-5-10(2)15(20)12(6-9)4-3-11(7-13(16)17)8-14(18)19/h4,9-11H,3,5-8H2,1-2H3,(H2,16,17)(H,18,19)/b12-4+
C15H23NO4
281.162708216
O=C(O)CC(CC=C1C(=O)C(C)CC(C)C1)CC(=N)O
VUHCEJPYCQSKEW-UUILKARUSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_218_p3_B09_POS_QEHF_724.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.428101827650882
0.8452851322108362
320.1258544921875
[M+K]+
422.1893418352179 ppm
-0.13515372381249335 Da