PubChemLite - Sucralose (C12H19Cl3O8)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O

InChI

InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

InChIKey

BAQAVOSOZGMPRM-QBMZZYIRSA-N

Compound name

(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

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]+	397.02184	174.7
[M+Na]+	419.00378	182.5
[M+NH4]+	414.04838	179.9
[M+K]+	434.97772	180.8
[M-H]-	395.00728	174.6
[M+Na-2H]-	416.98923	173.8
[M]+	396.01401	176.2
[M]-	396.01511	176.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.02184

174.7

[M+Na]+

419.00378

182.5

[M+NH4]+

414.04838

179.9

[M+K]+

434.97772

180.8

[M-H]-

395.00728

174.6

[M+Na-2H]-

416.98923

173.8

[M]+

396.01401

176.2

[M]-

396.01511

176.2

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

Sucralose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe