CID 131751270

Chebi:185535

Structural Information

Molecular Formula
C40H32O23
SMILES
C1=CC(=C(C=C1C(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
InChI
InChI=1S/C40H32O23/c41-16-2-1-12(3-17(16)42)29(51)27-18(43)10-19(44)28(34(27)56)35-37(63-40(59)15-8-24(49)32(54)25(50)9-15)36(62-39(58)14-6-22(47)31(53)23(48)7-14)33(55)26(61-35)11-60-38(57)13-4-20(45)30(52)21(46)5-13/h1-10,26,33,35-37,41-50,52-56H,11H2
InChIKey
KBVKYXGJABWIOL-UHFFFAOYSA-N
Compound name
[6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.1334 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.14068 275.8
[M+Na]+ 903.12262 279.7
[M+NH4]+ 898.16722 279.5
[M+K]+ 919.09656 283.2
[M-H]- 879.12612 274.6
[M+Na-2H]- 901.10807 301.9
[M]+ 880.13285 278.1
[M]- 880.13395 278.1
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.