CID 21257161

D-n-(carboxyacetyl)alanine

Structural Information

Molecular Formula
C6H9NO5
SMILES
CC(C(=O)O)NC(=O)CC(=O)O
InChI
InChI=1S/C6H9NO5/c1-3(6(11)12)7-4(8)2-5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)
InChIKey
AZKKNWAHCAZDCU-UHFFFAOYSA-N
Compound name
3-(1-carboxyethylamino)-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

175.04807 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.05535 134.9
[M+Na]+ 198.03729 140.2
[M-H]- 174.04079 132.5
[M+NH4]+ 193.08189 152.8
[M+K]+ 214.01123 140.7
[M+H-H2O]+ 158.04533 129.9
[M+HCOO]- 220.04627 154.5
[M+CH3COO]- 234.06192 177.5
[M+Na-2H]- 196.02274 136.2
[M]+ 175.04752 133.9
[M]- 175.04862 133.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe