CID 73178

Np-003686

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)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
InChI
InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)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)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
RATQVALKDAUZBW-XPMKZLBQSA-N
Compound name
[(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

118
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

literature stripe

Patent stripe

patents stripe