CID 5081862

Beta-alanyl-l-serine

Structural Information

Molecular Formula
C6H12N2O4
SMILES
C(CN)C(=O)NC(CO)C(=O)O
InChI
InChI=1S/C6H12N2O4/c7-2-1-5(10)8-4(3-9)6(11)12/h4,9H,1-3,7H2,(H,8,10)(H,11,12)
InChIKey
IEWBBVZHEXCSSS-UHFFFAOYSA-N
Compound name
2-(3-aminopropanoylamino)-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.07971 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.086986 138.0
[M+Na]+ 199.068928 142.3
[M-H]- 175.072434 134.9
[M+NH4]+ 194.113533 155.4
[M+K]+ 215.042868 142.1
[M+H-H2O]+ 159.076970 132.4
[M+HCOO]- 221.077911 158.4
[M+CH3COO]- 235.093561 179.9
[M+Na-2H]- 197.054376 139.4
[M]+ 176.07916142 135.0
[M]- 176.08025858 135.0
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

No patent data available for this compound.