Spectrum VF-NPL-QEHF011123 for Chaulmoogric 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/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)
C18H32O2
280.240230264
O=C(O)CCCCCCCCCCCCC1C=CCC1
XMVQWNRDPAAMJB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C2_151_p1_G03_NEG_QEHF_2150.raw
14
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.2149126625718976
0.23062744399859084
279.2329406738281
[M-H]-
0.0486696585373183 ppm
-1.3590171874966472E-5 Da