CID 107978

3-amino-n-(carboxycarbonyl)alanine

Structural Information

Molecular Formula
C5H8N2O5
SMILES
C(C(C(=O)O)NC(=O)C(=O)O)N
InChI
InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
FNXJKVNOUQAQMB-UHFFFAOYSA-N
Compound name
3-amino-2-(oxaloamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

157
References

1
Patents

176.04332 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05060 134.9
[M+Na]+ 199.03254 139.7
[M-H]- 175.03604 132.1
[M+NH4]+ 194.07714 152.1
[M+K]+ 215.00648 140.2
[M+H-H2O]+ 159.04058 129.4
[M+HCOO]- 221.04152 155.1
[M+CH3COO]- 235.05717 178.7
[M+Na-2H]- 197.01799 135.7
[M]+ 176.04277 131.5
[M]- 176.04387 131.5
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