Spectrum CCMSLIB00005722187 for NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid [IIN-based on: CCMSLIB00000848542]

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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/C24H22O9/c25-15-11-14(12-7-3-1-4-8-12)21(17(26)16(15)13-9-5-2-6-10-13)32-24-20(29)18(27)19(28)22(33-24)23(30)31/h1-11,18-20,22,24-29H,(H,30,31)/t18-,19-,20+,22-,24+/m0/s1
C24H22O9
454.126382284
O=C(O)C1OC(OC=2C(O)=C(C(O)=CC2C=3C=CC=CC3)C=4C=CC=CC4)C(O)C(O)C1O
QQDLPJHEFJKVHT-MJRVOHGCSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
454.127
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
1.673803521677784
0.5587293418887747
455.134
[M+H]+
0.7740225954844598 ppm
-3.522839999732241E-4 Da