CID 14284576

L-beta-aspartyl-l-alanine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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 144.1
[M+Na]+ 227.06384 147.8
[M-H]- 203.06734 141.0
[M+NH4]+ 222.10844 160.0
[M+K]+ 243.03778 148.4
[M+H-H2O]+ 187.07188 138.3
[M+HCOO]- 249.07282 162.7
[M+CH3COO]- 263.08847 186.4
[M+Na-2H]- 225.04929 142.6
[M]+ 204.07407 140.9
[M]- 204.07517 140.9
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