Spectrum VF-NPL-QEHF017650 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
35HCD
MX_UC_1355_p17_C11_9.raw
13
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.3905225356610282
0.6114362560275549
295.1187133789062
[M-H]-
0.003452530070388997 ppm
1.0189062322751852E-6 Da