Spectrum VF-NPL-QEHF021279 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
281.16270821600006
O=C(O)CC(CC=C1C(=O)C(C)CC(C)C1)CC(=N)O
VUHCEJPYCQSKEW-UUILKARUSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_218_p3_B09_POS_QEHF_728.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.032796247258149
0.721785711325908
282.1699829101562
[M+H]+
2.4641382357242367 ppm
-6.953058438625703E-4 Da