PubChemLite - 110082-89-8 (C28H24O18)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

110082-89-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe