CID 503735

5,7-dihydroxy-6-[(2r,3r,5s,6s)-5-hydroxy-6-methyl-4-oxo-3-((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yl]-2-(4-hydroxy-3-methyl-phenyl)-chromen-4-one

Structural Information

Molecular Formula
C28H30O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)C)O)O)O)O
InChI
InChI=1S/C28H30O13/c1-9-6-12(4-5-13(9)29)16-7-14(30)18-17(40-16)8-15(31)19(22(18)34)26-27(24(36)21(33)10(2)38-26)41-28-25(37)23(35)20(32)11(3)39-28/h4-8,10-11,20-21,23,25-29,31-35,37H,1-3H3/t10-,11-,20-,21-,23+,25+,26+,27-,28-/m0/s1
InChIKey
IDRIMKJXAATASF-STTNHNLPSA-N
Compound name
5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxy-3-methylphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.16864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.17592 233.8
[M+Na]+ 597.15786 238.6
[M-H]- 573.16136 230.0
[M+NH4]+ 592.20246 235.6
[M+K]+ 613.13180 232.9
[M+H-H2O]+ 557.16590 226.4
[M+HCOO]- 619.16684 237.7
[M+CH3COO]- 633.18249 256.3
[M+Na-2H]- 595.14331 257.7
[M]+ 574.16809 245.5
[M]- 574.16919 245.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.