Spectrum VF-NPL-LTQ002110 for (Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile

Rating: (*)★(*)★(*)★(*)☆( )☆
  • 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
35
MX_C2_389_p15_C11_POS_iTree_05.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.2645670197905191
0.38168952743455414
298.08169933500744
M+Na
53630.73984975097 ppm
15.98634207100747 Da