Spectrum VF-NPL-QEHF026598 for Carylophyllene Oxide

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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/C14H22O/c1-9-7-12-14(4,15-12)6-5-11-10(9)8-13(11,2)3/h10-12H,1,5-8H2,2-4H3/t10-,11-,12?,14?/m1/s1
C14H22O
206.167065324
O1C2CC(=C)C3CC(C)(C)C3CCC12C
AMTSLHRSERHBCF-IBQNZTRDSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_UC_2374_p5_F08_8.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.8642498467606865
0.6782844367770795
224.2008819580078
[M+NH4]+
21.245973479568715 ppm
-0.00476336599217575 Da