CID 123800

5746-04-3

Structural Information

Molecular Formula
C8H16N2O4
SMILES
C(CCNCC(=O)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKey
NUXSIDPKKIEIMI-LURJTMIESA-N
Compound name
(2S)-2-amino-6-(carboxymethylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1052
References

735
Patents

204.11101 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.118286 146.7
[M+Na]+ 227.100228 150.1
[M-H]- 203.103734 143.2
[M+NH4]+ 222.144833 162.9
[M+K]+ 243.074168 149.4
[M+H-H2O]+ 187.108270 140.7
[M+HCOO]- 249.109211 166.5
[M+CH3COO]- 263.124861 186.6
[M+Na-2H]- 225.085676 147.1
[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