CID 452237

110082-89-8

Structural Information

Molecular Formula
C28H24O18
SMILES
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
InChI
InChI=1S/C28H24O18/c29-12-1-9(2-13(30)20(12)36)24(39)44-19-8-28(27(42)43,46-26(41)11-5-16(33)22(38)17(34)6-11)7-18(35)23(19)45-25(40)10-3-14(31)21(37)15(32)4-10/h1-6,18-19,23,29-38H,7-8H2,(H,42,43)/t18-,19-,23-,28+/m1/s1
InChIKey
MFFWGSMFANTCDY-LGFATHPOSA-N
Compound name
(1S,3R,4R,5R)-3-hydroxy-1,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

73
Patents

648.09625 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.10353 225.1
[M+Na]+ 671.08547 230.2
[M-H]- 647.08897 226.0
[M+NH4]+ 666.13007 227.5
[M+K]+ 687.05941 220.1
[M+H-H2O]+ 631.09351 209.4
[M+HCOO]- 693.09445 229.6
[M+CH3COO]- 707.11010 233.8
[M+Na-2H]- 669.07092 248.7
[M]+ 648.09570 239.1
[M]- 648.09680 239.1
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.