PubChemLite - N-acetyllactosamine (C14H25NO11)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O

InChI

InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1

InChIKey

KFEUJDWYNGMDBV-LODBTCKLSA-N

Compound name

N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

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]+	384.15004	185.7
[M+Na]+	406.13198	187.7
[M-H]-	382.13548	184.0
[M+NH4]+	401.17658	189.6
[M+K]+	422.10592	189.0
[M+H-H2O]+	366.14002	178.6
[M+HCOO]-	428.14096	190.7
[M+CH3COO]-	442.15661	212.4
[M+Na-2H]-	404.11743	181.8
[M]+	383.14221	182.4
[M]-	383.14331	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.15004

185.7

[M+Na]+

406.13198

187.7

[M-H]-

382.13548

184.0

[M+NH4]+

401.17658

189.6

[M+K]+

422.10592

189.0

[M+H-H2O]+

366.14002

178.6

[M+HCOO]-

428.14096

190.7

[M+CH3COO]-

442.15661

212.4

[M+Na-2H]-

404.11743

181.8

[M]+

383.14221

182.4

[M]-

383.14331

182.4

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

N-acetyllactosamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe