CID 492398

(1r,3r,4s,5r)-1-hydroxy-3-[hydroxy(3,4,5-trihydroxyphenyl)methoxy]-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C28H26O18
SMILES
C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(C4=CC(=C(C(=C4)O)O)O)O
InChI
InChI=1S/C28H26O18/c29-12-1-9(2-13(30)20(12)35)24(38)44-18-7-28(43,27(41)42)8-19(45-25(39)10-3-14(31)21(36)15(32)4-10)23(18)46-26(40)11-5-16(33)22(37)17(34)6-11/h1-6,18-19,23-24,29-38,43H,7-8H2,(H,41,42)/t18-,19-,23+,24?,28-/m1/s1
InChIKey
PTEVVKHMFWHQQE-XXLLVLAXSA-N
Compound name
(1R,3R,4S,5R)-1-hydroxy-3-[hydroxy-(3,4,5-trihydroxyphenyl)methoxy]-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.11194 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.11922 225.5
[M+Na]+ 673.10116 230.7
[M-H]- 649.10466 226.2
[M+NH4]+ 668.14576 227.9
[M+K]+ 689.07510 221.1
[M+H-H2O]+ 633.10920 209.9
[M+HCOO]- 695.11014 230.0
[M+CH3COO]- 709.12579 234.2
[M+Na-2H]- 671.08661 249.3
[M]+ 650.11139 239.3
[M]- 650.11249 239.3
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

No patent data available for this compound.