Spectrum VF-NPL-QEHF005964 for (Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile

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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/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1
C11H17NO6
259.105587264
N#CC(=CCOC1OC(CO)C(O)C(O)C1O)C
ZMELGIPFIBWPHX-GMLQCYRESA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_389_p15_C11_POS_QEHF_16.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.8606337732381606
0.659689029315154
277.139404296875
[M+NH4]+
17.186177971032386 ppm
-0.004762967125031992 Da