PubChemLite - 17453-87-1 (C6H20O24P6)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

InChI

InChI=1S/C6H20O24P6/c7-31(8,9)25-1-3(27-33(13,14)15)5(29-35(19,20)21)6(30-36(22,23)24)4(28-34(16,17)18)2-26-32(10,11)12/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)

InChIKey

GPTYWYWIIFHSHG-UHFFFAOYSA-N

Compound name

1,2,4,5,6-pentaphosphonooxyhexan-3-yl dihydrogen phosphate

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]+	662.88428	176.8
[M+Na]+	684.86622	180.1
[M-H]-	660.86972	183.2
[M+NH4]+	679.91082	178.2
[M+K]+	700.84016	173.0
[M+H-H2O]+	644.87426	166.0
[M+HCOO]-	706.87520	181.7
[M+CH3COO]-	720.89085	242.9
[M+Na-2H]-	682.85167	191.6
[M]+	661.87645	155.7
[M]-	661.87755	155.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.88428

176.8

[M+Na]+

684.86622

180.1

[M-H]-

660.86972

183.2

[M+NH4]+

679.91082

178.2

[M+K]+

700.84016

173.0

[M+H-H2O]+

644.87426

166.0

[M+HCOO]-

706.87520

181.7

[M+CH3COO]-

720.89085

242.9

[M+Na-2H]-

682.85167

191.6

[M]+

661.87645

155.7

[M]-

661.87755

155.7

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

17453-87-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe