CID 477836

Hexahydroxy-[2-hydroxy-1,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-dioxo-[?]carboxylic acid

Structural Information

Molecular Formula
C34H26O23
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C2C(OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O2)O)O)O)O)O)O)C(=O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
InChI
InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)54-7-18(41)27(55-32(51)9-3-14(37)22(43)15(38)4-9)28-29(30(48)49)57-34(53)11-6-17(40)24(45)26(47)20(11)19-10(33(52)56-28)5-16(39)23(44)25(19)46/h1-6,18,27-29,35-47H,7H2,(H,48,49)
InChIKey
GTUDIEGKNWRBKT-UHFFFAOYSA-N
Compound name
3,4,5,16,17,18-hexahydroxy-11-[2-hydroxy-1,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

802.0865 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.09378 275.9
[M+Na]+ 825.07572 280.4
[M-H]- 801.07922 278.2
[M+NH4]+ 820.12032 278.2
[M+K]+ 841.04966 267.6
[M+H-H2O]+ 785.08376 260.9
[M+HCOO]- 847.08470 279.1
[M+CH3COO]- 861.10035 282.0
[M+Na-2H]- 823.06117 297.7
[M]+ 802.08595 291.7
[M]- 802.08705 291.7
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.