PubChemLite - Glcnac-mal (C12H19NO10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,12-/m0/s1

InChIKey

COBMRTSHZAUOCY-BVKYVCSXSA-N

Compound name

(2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic 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]+	338.10818	169.5
[M+Na]+	360.09012	171.6
[M-H]-	336.09362	166.3
[M+NH4]+	355.13472	177.3
[M+K]+	376.06406	173.3
[M+H-H2O]+	320.09816	163.1
[M+HCOO]-	382.09910	179.6
[M+CH3COO]-	396.11475	204.5
[M+Na-2H]-	358.07557	165.7
[M]+	337.10035	168.2
[M]-	337.10145	168.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.10818

169.5

[M+Na]+

360.09012

171.6

[M-H]-

336.09362

166.3

[M+NH4]+

355.13472

177.3

[M+K]+

376.06406

173.3

[M+H-H2O]+

320.09816

163.1

[M+HCOO]-

382.09910

179.6

[M+CH3COO]-

396.11475

204.5

[M+Na-2H]-

358.07557

165.7

[M]+

337.10035

168.2

[M]-

337.10145

168.2

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

Glcnac-mal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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