CID 128597

Chebi:57889

Structural Information

Molecular Formula
C8H16N2O4
SMILES
C[C@@H](C(=O)O)NCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKey
DEGCDQUOHKYOQM-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

204.11101 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.118286 147.4
[M+Na]+ 227.100228 150.6
[M-H]- 203.103734 144.0
[M+NH4]+ 222.144833 163.5
[M+K]+ 243.074168 150.5
[M+H-H2O]+ 187.108270 141.5
[M+HCOO]- 249.109211 166.2
[M+CH3COO]- 263.124861 187.6
[M+Na-2H]- 225.085676 146.5
[M]+ 204.11046142 144.5
[M]- 204.11155858 144.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe