Spectrum VF-NPL-LTQ006542 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
35
NP_C2_151_p1_G03_NEG_iTree_03.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6401012236190167
0.9234708609821128
279.19180069682756
M-H
147.4024920134816 ppm
-0.04115356717244367 Da