Spectrum CCMSLIB00000081257 for (2R,3R,4S,6R)-2-((5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromen-6-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-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
InChI=1S/C21H26O8/c1-21(2)8-7-12-14(23)19(11-6-4-3-5-10(11)18(12)29-21)28-20-17(26)16(25)15(24)13(9-22)27-20/h3-6,13,15-17,20,22-26H,7-9H2,1-2H3/t13-,15?,16+,17-,20-/m1/s1
C21H26O8
406.16276779199995
OC1=C(OC2OC(CO)C(O)C(O)C2O)C=3C=CC=CC3C=4OC(C)(C)CCC14
WVILKFILAZPSRT-MEAUJJKLSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
406.163
1
f.rsilva/q_tof_25_05/gnps_2S_3S_4R_6S_2_6_hydroxy_2_2dimethyl_3_4_dihydro_2H_benzo_h_chromen-5-yl_oxy_6_hydroxymethyl_tetrahydro_2H_pyran_3_4_5_triol_pos_MplusH.mgf;
MS2
GNPS-LIBRARY
rsilva, Niege Furtado, Norberto Lopes
positive
1.6575772930706243
0.5850520563684508
407.166
[M+H]+
11.636020689246173 ppm
-0.004737791999957608 Da