Spectrum CCMSLIB00000845679 for NCGC00384546-01!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methoxychromen-2-one

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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/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3/t9-,10-,15+,17-,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-,28+/m0/s1
C28H38O17
646.2108997559999
O=C1OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC5OC(C)C(O)C(O)C5O)C(OC)=CC2C=C1
LLQBCHODNVGKSF-RVXDDWIJSA-N

Mass Spectral Metadata

NameValue
1.6179747823515576
0.31058241348219384
647.218
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
646.211
1
positive
C6_GC6_01_2698.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
[M+H]+
1.3438377794330683 ppm
-8.697559999291116E-4 Da