Spectrum VF-NPL-LTQ006159 for CAPSAICIN

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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/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
C18H27NO3
305.199093724
OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C
YKPUWZUDDOIDPM-SOFGYWHQSA-N

Mass Spectral Metadata

NameValue
35
NP_C1_227_p10_C07_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.5531615748692819
0.798043460874242
344.162256776897
M-H
116138.35702735923 ppm
39.97043905289695 Da