CID 4677380

Asp-ala

Structural Information

Molecular Formula
C7H12N2O5
SMILES
CC(C(=O)O)NC(=O)C(CC(=O)O)N
InChI
InChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)
InChIKey
DVUFTQLHHHJEMK-UHFFFAOYSA-N
Compound name
3-amino-4-(1-carboxyethylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

204.07462 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08190 144.6
[M+Na]+ 227.06384 147.9
[M+NH4]+ 222.10844 147.4
[M+K]+ 243.03778 148.9
[M-H]- 203.06734 139.7
[M+Na-2H]- 225.04929 142.5
[M]+ 204.07407 142.6
[M]- 204.07517 142.6
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