Spectrum VF-NPL-QTOF006972 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
YKPUWZUDDOIDPM-SOFGYWHQSA-N
C18H27NO3
305.19909372399997
OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C
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+

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
CAP
5.4876 minutes
4.018246260919199
0.9590876834341914
328.189
[M+Na]+
0.41523634257924763 ppm
1.3627600003474072E-4 Da