PubChemLite - Einecs 267-804-3 (C10H28N2O16P4)

Structural Information

Molecular Formula

SMILES

C(CCCN(COP(=O)(O)O)COP(=O)(O)O)CCN(COP(=O)(O)O)COP(=O)(O)O

InChI

InChI=1S/C10H28N2O16P4/c13-29(14,15)25-7-11(8-26-30(16,17)18)5-3-1-2-4-6-12(9-27-31(19,20)21)10-28-32(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)

InChIKey

NKIXHMJOANMLAB-UHFFFAOYSA-N

Compound name

[6-[bis(phosphonooxymethyl)amino]hexyl-(phosphonooxymethyl)amino]methyl 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]+	557.04622	235.5
[M+Na]+	579.02816	231.2
[M-H]-	555.03166	243.9
[M+NH4]+	574.07276	238.0
[M+K]+	595.00210	221.4
[M+H-H2O]+	539.03620	197.9
[M+HCOO]-	601.03714	240.5
[M+CH3COO]-	615.05279	240.2
[M+Na-2H]-	577.01361	211.4
[M]+	556.03839	232.5
[M]-	556.03949	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.04622

235.5

[M+Na]+

579.02816

231.2

[M-H]-

555.03166

243.9

[M+NH4]+

574.07276

238.0

[M+K]+

595.00210

221.4

[M+H-H2O]+

539.03620

197.9

[M+HCOO]-

601.03714

240.5

[M+CH3COO]-

615.05279

240.2

[M+Na-2H]-

577.01361

211.4

[M]+

556.03839

232.5

[M]-

556.03949

232.5

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

Einecs 267-804-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe