Spectrum VF-NPL-QEHF017296 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
312.157288488
O=C1OC(C)CCC(O)C=CC(=O)OC(C)CCC(O)C=C1
RBQNDQOKFICJGL-UTBFYLPBSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_1231_p16_G05_POS_QEHF_855.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9258431340330895
0.6741906563158632
330.1911010742188
[M+NH4]+
14.438347265307124 ppm
-0.004767413781223695 Da