PubChemLite - D-glucaric acid (C6H10O8)

Structural Information

Molecular Formula

C₆H₁₀O₈

SMILES

[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O

InChI

InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1

InChIKey

DSLZVSRJTYRBFB-LLEIAEIESA-N

Compound name

(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic 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]+	211.04485	140.9
[M+Na]+	233.02679	144.1
[M-H]-	209.03029	132.7
[M+NH4]+	228.07139	154.3
[M+K]+	249.00073	144.9
[M+H-H2O]+	193.03483	136.3
[M+HCOO]-	255.03577	151.8
[M+CH3COO]-	269.05142	174.1
[M+Na-2H]-	231.01224	137.4
[M]+	210.03702	137.0
[M]-	210.03812	137.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

211.04485

140.9

[M+Na]+

233.02679

144.1

[M-H]-

209.03029

132.7

[M+NH4]+

228.07139

154.3

[M+K]+

249.00073

144.9

[M+H-H2O]+

193.03483

136.3

[M+HCOO]-

255.03577

151.8

[M+CH3COO]-

269.05142

174.1

[M+Na-2H]-

231.01224

137.4

[M]+

210.03702

137.0

[M]-

210.03812

137.0

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

D-glucaric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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