Spectrum VF-NPL-QEHF000871 for (2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one

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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/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1
C11H18O4
214.120509056
O=C1OC(CC(OC)=C1)C(O)CCCC
YFIMUDXPJZVJJO-UWVGGRQHSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_155_p16_G11_POS_QEHF_182.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.556118174968129
0.6459407851748711
215.12777709960943
[M+H]+
3.2629742194865177 ppm
-7.019563905714676E-4 Da