262350-56-1 (C34H28O22)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO

InChI

InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1

InChIKey

XFLTYUCKJRFDOU-XPMKZLBQSA-N

Compound name

[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

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]+	789.114516	258.3
[M+Na]+	811.096458	263.3
[M-H]-	787.099964	261.0
[M+NH4]+	806.141063	261.2
[M+K]+	827.070398	254.3
[M+H-H2O]+	771.104500	245.3
[M+HCOO]-	833.105441	262.6
[M+CH3COO]-	847.121091	265.9
[M+Na-2H]-	809.081906	282.8
[M]+	788.10669142	274.3
[M]-	788.10778858	274.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.114516

258.3

[M+Na]+

811.096458

263.3

[M-H]-

787.099964

261.0

[M+NH4]+

806.141063

261.2

[M+K]+

827.070398

254.3

[M+H-H2O]+

771.104500

245.3

[M+HCOO]-

833.105441

262.6

[M+CH3COO]-

847.121091

265.9

[M+Na-2H]-

809.081906

282.8

[M]+

788.10669142

274.3

[M]-

788.10778858

274.3

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

262350-56-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe