Spectrum VF-NPL-QEHF021275 for 5-amino-3-[(2E)-2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl]-5-oxopentanoic 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/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_726.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.580554483218062
0.798932814565777
299.196533203125
[M+NH4]+
15.892606856493641 ppm
-0.004755012875023112 Da