Spectrum VF-NPL-QEHF005961 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
65HCD
MX_C2_389_p15_C11_POS_QEHF_14.raw
18
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.563590762517709
0.7649142674603423
298.0687255859375
[M+K]+
453.45810029800106 ppm
-0.1351616780624454 Da