Spectrum VF-NPL-QEHF005965 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
259.10558726399995
N#CC(=CCOC1OC(CO)C(O)C(O)C1O)C
ZMELGIPFIBWPHX-GMLQCYRESA-N

Mass Spectral Metadata

NameValue
20
35HCD
MX_C2_389_p15_C11_POS_QEHF_18.raw
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.123009890590688
0.36294956605401135
260.1128540039062
[M+H]+
2.7036729747588777 ppm
-7.032600937577627E-4 Da