1,6-di-o-phosphono-beta-d-fructofuranose (C6H14O12P2)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O

InChI

InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1

InChIKey

RNBGYGVWRKECFJ-ARQDHWQXSA-N

Compound name

[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]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]+	341.003336	164.2
[M+Na]+	362.985278	168.1
[M-H]-	338.988784	156.8
[M+NH4]+	358.029883	175.4
[M+K]+	378.959218	170.4
[M+H-H2O]+	322.993320	157.1
[M+HCOO]-	384.994261	184.8
[M+CH3COO]-	399.009911	191.9
[M+Na-2H]-	360.970726	168.1
[M]+	339.99551142	166.7
[M]-	339.99660858	166.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.003336

164.2

[M+Na]+

362.985278

168.1

[M-H]-

338.988784

156.8

[M+NH4]+

358.029883

175.4

[M+K]+

378.959218

170.4

[M+H-H2O]+

322.993320

157.1

[M+HCOO]-

384.994261

184.8

[M+CH3COO]-

399.009911

191.9

[M+Na-2H]-

360.970726

168.1

[M]+

339.99551142

166.7

[M]-

339.99660858

166.7

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

1,6-di-o-phosphono-beta-d-fructofuranose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe