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]+ 176.055346 134.9
[M+Na]+ 198.037288 140.2
[M-H]- 174.040794 132.5
[M+NH4]+ 193.081893 152.8
[M+K]+ 214.011228 140.7
[M+H-H2O]+ 158.045330 129.9
[M+HCOO]- 220.046271 154.5
[M+CH3COO]- 234.061921 177.5
[M+Na-2H]- 196.022736 136.2
[M]+ 175.04752142 133.9
[M]- 175.04861858 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