CID 192878

(2s)-2-acetamido-5-oxopentanoic acid

Structural Information

Molecular Formula
C7H11NO4
SMILES
CC(=O)N[C@@H](CCC=O)C(=O)O
InChI
InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
InChIKey
BCPSFKBPHHBDAI-LURJTMIESA-N
Compound name
(2S)-2-acetamido-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

185
Patents

173.0688 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.07608 136.4
[M+Na]+ 196.05802 142.0
[M-H]- 172.06152 135.2
[M+NH4]+ 191.10262 155.3
[M+K]+ 212.03196 142.1
[M+H-H2O]+ 156.06606 131.2
[M+HCOO]- 218.06700 157.9
[M+CH3COO]- 232.08265 179.7
[M+Na-2H]- 194.04347 138.9
[M]+ 173.06825 136.9
[M]- 173.06935 136.9
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