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 274.0
[M+Na]+ 903.12262 281.1
[M-H]- 879.12612 278.8
[M+NH4]+ 898.16722 278.2
[M+K]+ 919.09656 270.9
[M+H-H2O]+ 863.13066 261.3
[M+HCOO]- 925.13160 279.1
[M+CH3COO]- 939.14725 282.0
[M+Na-2H]- 901.10807 300.0
[M]+ 880.13285 294.2
[M]- 880.13395 294.2
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.