Spectrum VF-NPL-QEHF009875 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
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
346.126382284
OCC1OC(OC=2C=C(OC)C(OC)=C(OC)C2)C(O)C(O)C1O
NBLLRWANAFOKON-ZHZXCYKASA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_74_p13_B04_POS_QEHF_168.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.8323238948768035
0.6558218131631319
347.1336669921875
[M+H]+
1.9741439037752542 ppm
-6.85291812487776E-4 Da