Spectrum VF-NPL-LTQ002839 for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

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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
346.126382284
InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15-/m1/s1
C15H22O9
OCC1OC(OC=2C=C(OC)C(OC)=C(OC)C2)C(O)C(O)C1O
NBLLRWANAFOKON-ZHZXCYKASA-N

Mass Spectral Metadata

NameValue
35
MX_C2_74_p13_B04_POS_iTree_03.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.380129343151401
0.8575225751107758
385.15899691738923
M+K
170.54091202973865 ppm
-0.06568536661075086 Da