Spectrum VF-NPL-QEHF018873 for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]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/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
C23H34O14
534.194855768
OCC=CC1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)=C1
ZCKITOSCNKNMMO-YQHZJLNZSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_1599_p20_G11_8.raw
25
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.567022652431246
0.5719710162839681
535.2021484375
[M+H]+
1.2655601290140588 ppm
-6.773305000251639E-4 Da