CID 440714

2-amino-3-oxohexanedioic acid

Structural Information

Molecular Formula
C6H9NO5
SMILES
C(CC(=O)O)C(=O)C(C(=O)O)N
InChI
InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)
InChIKey
HXWZRYKURKEOSO-UHFFFAOYSA-N
Compound name
2-amino-3-oxohexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

175.04807 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.05535 135.3
[M+Na]+ 198.03729 140.4
[M-H]- 174.04079 132.3
[M+NH4]+ 193.08189 152.8
[M+K]+ 214.01123 140.6
[M+H-H2O]+ 158.04533 130.2
[M+HCOO]- 220.04627 154.1
[M+CH3COO]- 234.06192 177.6
[M+Na-2H]- 196.02274 135.4
[M]+ 175.04752 133.3
[M]- 175.04862 133.3
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