CID 65065

N-acetyl-l-aspartic acid

Structural Information

Molecular Formula
C6H9NO5
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
InChIKey
OTCCIMWXFLJLIA-BYPYZUCNSA-N
Compound name
(2S)-2-acetamidobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

4930
References

7083
Patents

175.04807 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.05535 134.9
[M+Na]+ 198.03729 140.2
[M-H]- 174.04079 132.5
[M+NH4]+ 193.08189 152.8
[M+K]+ 214.01123 140.7
[M+H-H2O]+ 158.04533 129.9
[M+HCOO]- 220.04627 154.5
[M+CH3COO]- 234.06192 177.5
[M+Na-2H]- 196.02274 136.2
[M]+ 175.04752 133.9
[M]- 175.04862 133.9
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