CID 471531

((2r,3r,4r,5r,6s)-5-hydroxy-3,4,6-tris((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C34H28O22
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
InChI
InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)27(47)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28-,29-,34+/m1/s1
InChIKey
NRQJFEDEWHTAPZ-UGUGPVJNSA-N
Compound name
[(2R,3R,4R,5R,6S)-5-hydroxy-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

26
Patents

788.10724 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.11452 258.3
[M+Na]+ 811.09646 263.3
[M-H]- 787.09996 261.0
[M+NH4]+ 806.14106 261.2
[M+K]+ 827.07040 254.3
[M+H-H2O]+ 771.10450 245.3
[M+HCOO]- 833.10544 262.6
[M+CH3COO]- 847.12109 265.9
[M+Na-2H]- 809.08191 282.8
[M]+ 788.10669 274.3
[M]- 788.10779 274.3
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.