CID 18218218

Ile-glu

Structural Information

Molecular Formula

C₁₁H₂₀N₂O₅

SMILES

CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)N

InChI

InChI=1S/C11H20N2O5/c1-3-6(2)9(12)10(16)13-7(11(17)18)4-5-8(14)15/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)

InChIKey

KTGFOCFYOZQVRJ-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-methylpentanoyl)amino]pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 28
Patents: 260.1372 Da
Monoisotopic Mass: -3.5
XlogP (predicted)

Profile

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]+	261.14448	162.5
[M+Na]+	283.12642	164.3
[M-H]-	259.12992	158.7
[M+NH4]+	278.17102	176.1
[M+K]+	299.10036	164.7
[M+H-H2O]+	243.13446	156.2
[M+HCOO]-	305.13540	178.8
[M+CH3COO]-	319.15105	199.4
[M+Na-2H]-	281.11187	157.8
[M]+	260.13665	160.1
[M]-	260.13775	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe