PubChemLite - 7-o-acetyl-n-acetylneuraminic acid (C13H21NO10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1

InChIKey

DUOKWMWKFGDUDQ-GRRZBWEESA-N

Compound name

(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-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]+	352.12383	174.6
[M+Na]+	374.10577	176.0
[M+NH4]+	369.15037	175.5
[M+K]+	390.07971	178.3
[M-H]-	350.10927	169.1
[M+Na-2H]-	372.09122	170.6
[M]+	351.11600	172.2
[M]-	351.11710	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.12383

174.6

[M+Na]+

374.10577

176.0

[M+NH4]+

369.15037

175.5

[M+K]+

390.07971

178.3

[M-H]-

350.10927

169.1

[M+Na-2H]-

372.09122

170.6

[M]+

351.11600

172.2

[M]-

351.11710

172.2

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

7-o-acetyl-n-acetylneuraminic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe