Spectrum CCMSLIB00005721200 for NCGC00180706-02!(2R,3R,4S,5S,6R)-2-[[6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol [IIN-based: Match]

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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
InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14?,15?,19-,20?,23-,25+,26-,28-/m1/s1
C28H38O13
582.231241276
OC1=C(OC)C=C(C=C1OC)C2C3=C(OC)C(O)=C(OC)C=C3CC(COC4OC(CO)C(O)C(O)C4O)C2CO
PACBNJFGEWTGCE-OVYNBQGTSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
582.234
1
20200308_MSV000080492_NIH_Part1_TOF_Pos_IIN_robin_exportMerged_0i04min_200noise_mergeMSMSsum.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.37692945093553
0.5879048504395069
600.268
[M+NH4]+
3.0341047665158523 ppm
-0.0018212759999869377 Da