Spectrum VF-NPL-LTQ001250 for 8-acetamido-2-methyl-7-oxononanoic 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/C12H21NO4/c1-8(12(16)17)6-4-5-7-11(15)9(2)13-10(3)14/h8-9H,4-7H2,1-3H3,(H,13,14)(H,16,17)
C12H21NO4
243.147058152
O=C(O)C(C)CCCCC(=O)C(N=C(O)C)C
UALLEVOGEQZKSX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_499_p03_A04_POS_iTree_07.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.487809815465562
0.7645829979291969
282.1050491333008
M-H
141668.03148006156 ppm
39.96526698130077 Da