Spectrum VF-NPL-LTQ004589 for [(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

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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/C15H20O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10-13,16-17H,1-3H3/b6-5+,9-4+/t10-,11+,12-,13-/m0/s1
C15H20O6
296.12598835999995
O=C1OC(C=CC(O)C(O)C)C(OC(=O)C(=CC)C)C=C1
JTHHOHSDOJJNFN-ZXSHYABSSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_1355_p17_C11_NEG_iTree_01.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
295.14008171613824
M-H
72.40411405331413 ppm
0.021369356138279727 Da