PubChemLite - Lactulose (C12H22O11)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O

InChI

InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1

InChIKey

JCQLYHFGKNRPGE-FCVZTGTOSA-N

Compound name

(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	343.12348	170.9
[M+Na]+	365.10542	174.9
[M-H]-	341.10892	168.4
[M+NH4]+	360.15002	179.9
[M+K]+	381.07936	175.3
[M+H-H2O]+	325.11346	167.1
[M+HCOO]-	387.11440	176.9
[M+CH3COO]-	401.13005	195.7
[M+Na-2H]-	363.09087	170.0
[M]+	342.11565	169.4
[M]-	342.11675	169.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.12348

170.9

[M+Na]+

365.10542

174.9

[M-H]-

341.10892

168.4

[M+NH4]+

360.15002

179.9

[M+K]+

381.07936

175.3

[M+H-H2O]+

325.11346

167.1

[M+HCOO]-

387.11440

176.9

[M+CH3COO]-

401.13005

195.7

[M+Na-2H]-

363.09087

170.0

[M]+

342.11565

169.4

[M]-

342.11675

169.4

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

Lactulose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe