Spectrum VF-NPL-QEHF011750 for AZELAIC 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/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
C9H16O4
188.104858992
O=C(O)CCCCCCCC(=O)O
BDJRBEYXGGNYIS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C2_7_p10_A07_POS_QEHF_1894.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.8020238983190557
0.6921502585645382
227.06800842285162
[M+K]+
595.198637126806 ppm
-0.13515056914837942 Da