CID 5488264

N-acetyl-l-alanyl-l-alaninate

Structural Information

Molecular Formula
C8H14N2O4
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)C
InChI
InChI=1S/C8H14N2O4/c1-4(9-6(3)11)7(12)10-5(2)8(13)14/h4-5H,1-3H3,(H,9,11)(H,10,12)(H,13,14)/t4-,5-/m0/s1
InChIKey
MJZMSEWWBGCBFM-WHFBIAKZSA-N
Compound name
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

104
Patents

202.09535 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.10263 145.8
[M+Na]+ 225.08457 149.7
[M-H]- 201.08807 144.5
[M+NH4]+ 220.12917 163.0
[M+K]+ 241.05851 150.7
[M+H-H2O]+ 185.09261 140.0
[M+HCOO]- 247.09355 166.0
[M+CH3COO]- 261.10920 189.3
[M+Na-2H]- 223.07002 145.3
[M]+ 202.09480 144.4
[M]- 202.09590 144.4
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