Spectrum VF-NPL-QEHF000646 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
25HCD
120_86_POS_QEHF_108.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.8791330007399341
0.1594530447775242
328.1883239746094
[M+Na]+
1.6446331305504764 ppm
-5.397493906684758E-4 Da