PubChemLite - Inositol hexasulfate (C6H12O24S6)

Structural Information

Molecular Formula

SMILES

C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)

InChIKey

NBTMNFYXJYCQHQ-UHFFFAOYSA-N

Compound name

(2,3,4,5,6-pentasulfooxycyclohexyl) hydrogen sulfate

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]+	660.81154	167.9
[M+Na]+	682.79348	177.0
[M-H]-	658.79698	169.2
[M+NH4]+	677.83808	171.9
[M+K]+	698.76742	165.9
[M+H-H2O]+	642.80152	163.9
[M+HCOO]-	704.80246	175.2
[M+CH3COO]-	718.81811	237.3
[M+Na-2H]-	680.77893	185.1
[M]+	659.80371	179.1
[M]-	659.80481	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.81154

167.9

[M+Na]+

682.79348

177.0

[M-H]-

658.79698

169.2

[M+NH4]+

677.83808

171.9

[M+K]+

698.76742

165.9

[M+H-H2O]+

642.80152

163.9

[M+HCOO]-

704.80246

175.2

[M+CH3COO]-

718.81811

237.3

[M+Na-2H]-

680.77893

185.1

[M]+

659.80371

179.1

[M]-

659.80481

179.1

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

Inositol hexasulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe