Spectrum VF-NPL-LTQ004796 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
Thermo Finnigan LTQ
35
MX_UC_1599_p20_G11_POS_iTree_04.raw
positive
Linear Ion Trap
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.7443712172787232
0.5369503318742476
557.1348155628551
M+NH4
8797.475329024934 ppm
4.901379794855075 Da