CID 131750891

Chebi:185300

Structural Information

Molecular Formula
C40H32O22
SMILES
C1=CC(=CC=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
InChI
InChI=1S/C40H32O22/c41-17-3-1-13(2-4-17)29(50)27-18(42)11-19(43)28(34(27)55)35-37(62-40(58)16-9-24(48)32(53)25(49)10-16)36(61-39(57)15-7-22(46)31(52)23(47)8-15)33(54)26(60-35)12-59-38(56)14-5-20(44)30(51)21(45)6-14/h1-11,26,33,35-37,41-49,51-55H,12H2
InChIKey
VSDICXYKDIGSQV-UHFFFAOYSA-N
Compound name
[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.13855 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.14583 271.8
[M+Na]+ 887.12777 279.0
[M-H]- 863.13127 276.3
[M+NH4]+ 882.17237 275.9
[M+K]+ 903.10171 268.5
[M+H-H2O]+ 847.13581 258.4
[M+HCOO]- 909.13675 276.9
[M+CH3COO]- 923.15240 279.9
[M+Na-2H]- 885.11322 297.5
[M]+ 864.13800 293.0
[M]- 864.13910 293.0
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

No patent data available for this compound.