CID 53480674

L-beta-aspartyl-l-threonine

Structural Information

Molecular Formula
C8H14N2O6
SMILES
CC(C(C(=O)O)NC(=O)CC(C(=O)O)N)O
InChI
InChI=1S/C8H14N2O6/c1-3(11)6(8(15)16)10-5(12)2-4(9)7(13)14/h3-4,6,11H,2,9H2,1H3,(H,10,12)(H,13,14)(H,15,16)
InChIKey
XPMVVZFGFJOFSL-UHFFFAOYSA-N
Compound name
2-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

234.08519 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09247 151.2
[M+Na]+ 257.07441 153.7
[M-H]- 233.07791 146.5
[M+NH4]+ 252.11901 165.0
[M+K]+ 273.04835 154.6
[M+H-H2O]+ 217.08245 145.3
[M+HCOO]- 279.08339 167.2
[M+CH3COO]- 293.09904 190.7
[M+Na-2H]- 255.05986 147.6
[M]+ 234.08464 147.3
[M]- 234.08574 147.3
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