Spectrum VF-NPL-QEHF001480 for (E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic 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/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+
C15H22O2
234.161979944
O=C(O)C(=CCCC1(C)C2CC3C(C2)C31C)C
NZSCHTYUGUVLHG-WEVVVXLNSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_428_p12_E08_NEG_QEHF_173.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.9368707610072328
0.17819716323323892
233.15469360351557
[M-H]-
0.044350316422515385 ppm
-1.034048443671054E-5 Da