CID 3081370

Dtxsid10963692

Structural Information

Molecular Formula
C20H20O14
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C(COC(=O)C2=CC(=C(C(=C2)O)O)O)(C=O)O)O)O
InChI
InChI=1S/C20H20O14/c21-6-20(32,7-34-19(31)9-3-12(24)16(28)13(25)4-9)17(29)14(26)5-33-18(30)8-1-10(22)15(27)11(23)2-8/h1-4,6,14,17,22-29,32H,5,7H2
InChIKey
STINYPFJROKCKD-UHFFFAOYSA-N
Compound name
[4-formyl-2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxypentyl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

73
Patents

484.0853 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.09258 197.4
[M+Na]+ 507.07452 198.6
[M-H]- 483.07802 192.5
[M+NH4]+ 502.11912 197.5
[M+K]+ 523.04846 200.6
[M+H-H2O]+ 467.08256 189.6
[M+HCOO]- 529.08350 203.1
[M+CH3COO]- 543.09915 223.5
[M+Na-2H]- 505.05997 219.2
[M]+ 484.08475 199.3
[M]- 484.08585 199.3
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

patents stripe