PubChemLite - N-acetyl-9-o-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](COC(=O)C)O)O)(C(=O)O)O)O

InChI

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

InChIKey

NYWZBRWKDRMPAS-GRRZBWEESA-N

Compound name

(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-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	173.4
[M+Na]+	374.10577	175.2
[M-H]-	350.10927	170.1
[M+NH4]+	369.15037	182.6
[M+K]+	390.07971	177.7
[M+H-H2O]+	334.11381	168.8
[M+HCOO]-	396.11475	182.3
[M+CH3COO]-	410.13040	205.9
[M+Na-2H]-	372.09122	170.5
[M]+	351.11600	172.1
[M]-	351.11710	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.12383

173.4

[M+Na]+

374.10577

175.2

[M-H]-

350.10927

170.1

[M+NH4]+

369.15037

182.6

[M+K]+

390.07971

177.7

[M+H-H2O]+

334.11381

168.8

[M+HCOO]-

396.11475

182.3

[M+CH3COO]-

410.13040

205.9

[M+Na-2H]-

372.09122

170.5

[M]+

351.11600

172.1

[M]-

351.11710

172.1

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-acetylneuraminic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe