Spectrum VF-NPL-QEHF006105 for jaeschkeanadiol

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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/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1
C15H26O2
238.193280072
OC1CC(=CCC2(C)CCC(O)(C(C)C)C12)C
SUAPQGLGNKUSLY-LJISPDSOSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_421_p08_D10_POS_QEHF_86.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
256.2270812988281
direct injection
2.278147086638281
0.39409240012372876
[M+NH4]+
18.650538997161565 ppm
-0.004778773171892681 Da