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

31
Patents

260.1372 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

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

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.