PubChemLite - Glcn-mal (C10H17NO9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/t3-,4+,6+,7+,8+,10-/m0/s1

InChIKey

DFSUVSNIIHLGAX-NKQVSKEESA-N

Compound name

(2S)-2-[(2R,3R,4R,5S,6R)-3-amino-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]+	296.09761	161.0
[M+Na]+	318.07955	164.2
[M-H]-	294.08305	157.6
[M+NH4]+	313.12415	170.5
[M+K]+	334.05349	165.0
[M+H-H2O]+	278.08759	154.9
[M+HCOO]-	340.08853	171.7
[M+CH3COO]-	354.10418	195.8
[M+Na-2H]-	316.06500	157.9
[M]+	295.08978	158.0
[M]-	295.09088	158.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

296.09761

161.0

[M+Na]+

318.07955

164.2

[M-H]-

294.08305

157.6

[M+NH4]+

313.12415

170.5

[M+K]+

334.05349

165.0

[M+H-H2O]+

278.08759

154.9

[M+HCOO]-

340.08853

171.7

[M+CH3COO]-

354.10418

195.8

[M+Na-2H]-

316.06500

157.9

[M]+

295.08978

158.0

[M]-

295.09088

158.0

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

Glcn-mal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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