Spectrum VF-NPL-LTQ005268 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
35
MX_UC_218_p03_B09_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.279943711563127
0.7143501868108256
282.073974609375
M+H
342.8306590812467 ppm
-0.09670360662499888 Da