PubChemLite - N-acetyl-9-o-lactoylneuraminic acid (C14H23NO11)

Structural Information

Molecular Formula

SMILES

CC(C(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)O)O)NC(=O)C)O)O)O

InChI

InChI=1S/C14H23NO11/c1-5(16)12(21)25-4-8(19)10(20)11-9(15-6(2)17)7(18)3-14(24,26-11)13(22)23/h5,7-11,16,18-20,24H,3-4H2,1-2H3,(H,15,17)(H,22,23)/t5?,7-,8+,9+,10+,11+,14-/m0/s1

InChIKey

XXNWSGSWDRDYLR-NVZZXFSUSA-N

Compound name

(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid

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]+	382.13438	180.3
[M+Na]+	404.11632	180.1
[M+NH4]+	399.16092	179.9
[M+K]+	420.09026	183.9
[M-H]-	380.11982	173.5
[M+Na-2H]-	402.10177	174.8
[M]+	381.12655	177.1
[M]-	381.12765	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.13438

180.3

[M+Na]+

404.11632

180.1

[M+NH4]+

399.16092

179.9

[M+K]+

420.09026

183.9

[M-H]-

380.11982

173.5

[M+Na-2H]-

402.10177

174.8

[M]+

381.12655

177.1

[M]-

381.12765

177.1

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

N-acetyl-9-o-lactoylneuraminic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe