Spectrum VF-NPL-QEHF017295 for Pyrenophorol

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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/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14,17-18H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12-,13+,14+/m1/s1
C16H24O6
312.15728848799995
O=C1OC(C)CCC(O)C=CC(=O)OC(C)CCC(O)C=C1
RBQNDQOKFICJGL-UTBFYLPBSA-N

Mass Spectral Metadata

NameValue
351.1204528808594
65HCD
MX_UC_1231_p16_G05_POS_QEHF_853.raw
44
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.158032265315121
0.6245156754274092
[M+K]+
384.86965379491164 ppm
-0.13513560714056894 Da