CID 14752828

N-acetyl-l-seryl-l-aspartate

Structural Information

Molecular Formula
C9H14N2O7
SMILES
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C9H14N2O7/c1-4(13)10-6(3-12)8(16)11-5(9(17)18)2-7(14)15/h5-6,12H,2-3H2,1H3,(H,10,13)(H,11,16)(H,14,15)(H,17,18)/t5-,6-/m0/s1
InChIKey
GFPWFSOXDSNMDC-WDSKDSINSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

262.0801 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08738 155.8
[M+Na]+ 285.06932 158.0
[M-H]- 261.07282 151.4
[M+NH4]+ 280.11392 168.6
[M+K]+ 301.04326 159.1
[M+H-H2O]+ 245.07736 149.6
[M+HCOO]- 307.07830 172.5
[M+CH3COO]- 321.09395 194.9
[M+Na-2H]- 283.05477 153.1
[M]+ 262.07955 154.0
[M]- 262.08065 154.0
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