Spectrum CCMSLIB00000848475 for NCGC00180259-02!2-(hydroxymethyl)-6-[4-[(2S,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol

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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
n/a
n/a
InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20?,21?,22?,23?,24-,26?/m1/s1
C26H32O11
520.194461844
OCC=CC1=CC(OC)=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C(C2=C1)CO
SPWHQAUMLDQOFU-LWZOEEAQSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
520.194
1
positive
A12_RA12_01_2743.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.134594594757728
0.717556009152212
503.19
[M-H2O+H]+
5.779439178023218 ppm
0.0029081559999895035 Da