CID 57496198

Schembl1484055

Structural Information

Molecular Formula
C7H14N2O4
SMILES
CCNC(C[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C7H14N2O4/c1-2-9-5(7(12)13)3-4(8)6(10)11/h4-5,9H,2-3,8H2,1H3,(H,10,11)(H,12,13)/t4-,5?/m0/s1
InChIKey
VNSXHQHNWPXQDE-ROLXFIACSA-N
Compound name
(2S)-2-amino-4-(ethylamino)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

190.09535 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.102626 142.9
[M+Na]+ 213.084568 146.5
[M-H]- 189.088074 139.6
[M+NH4]+ 208.129173 159.5
[M+K]+ 229.058508 146.6
[M+H-H2O]+ 173.092610 137.1
[M+HCOO]- 235.093551 162.0
[M+CH3COO]- 249.109201 184.6
[M+Na-2H]- 211.070016 142.5
[M]+ 190.09480142 139.6
[M]- 190.09589858 139.6
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