PubChemLite - Isospaglumic acid (C11H16N2O8)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

InChIKey

OPVPGKGADVGKTG-BQBZGAKWSA-N

Compound name

(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]pentanedioic 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]+	305.09795	164.9
[M+Na]+	327.07989	166.2
[M-H]-	303.08339	160.3
[M+NH4]+	322.12449	182.1
[M+K]+	343.05383	167.6
[M+H-H2O]+	287.08793	158.4
[M+HCOO]-	349.08887	173.9
[M+CH3COO]-	363.10452	203.5
[M+Na-2H]-	325.06534	160.3
[M]+	304.09012	163.9
[M]-	304.09122	163.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.09795

164.9

[M+Na]+

327.07989

166.2

[M-H]-

303.08339

160.3

[M+NH4]+

322.12449

182.1

[M+K]+

343.05383

167.6

[M+H-H2O]+

287.08793

158.4

[M+HCOO]-

349.08887

173.9

[M+CH3COO]-

363.10452

203.5

[M+Na-2H]-

325.06534

160.3

[M]+

304.09012

163.9

[M]-

304.09122

163.9

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

Isospaglumic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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