CID 101114351

[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C28H24O17
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
InChI
InChI=1S/C28H24O17/c29-7-17-21(38)23(40)26(44-27(41)9-3-14(34)20(37)15(35)4-9)28(43-17)45-25-22(39)18-11(31)5-10(30)6-16(18)42-24(25)8-1-12(32)19(36)13(33)2-8/h1-6,17,21,23,26,28-38,40H,7H2/t17-,21-,23+,26-,28+/m1/s1
InChIKey
QYLKPOARSREGIU-FFVLWRMUSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.1014 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.10868 236.1
[M+Na]+ 655.09062 241.8
[M-H]- 631.09412 234.4
[M+NH4]+ 650.13522 238.6
[M+K]+ 671.06456 235.4
[M+H-H2O]+ 615.09866 226.8
[M+HCOO]- 677.09960 240.5
[M+CH3COO]- 691.11525 244.5
[M+Na-2H]- 653.07607 258.8
[M]+ 632.10085 250.2
[M]- 632.10195 250.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.