CID 12832750

2247087-92-7

Structural Information

Molecular Formula
C6H11NO4
SMILES
COC(=O)C[C@H](CC(=O)O)N
InChI
InChI=1S/C6H11NO4/c1-11-6(10)3-4(7)2-5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-/m0/s1
InChIKey
CTLHFZBIZFOLIK-BYPYZUCNSA-N
Compound name
(3S)-3-amino-5-methoxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

161.0688 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.07608 133.8
[M+Na]+ 184.05802 139.6
[M-H]- 160.06152 132.3
[M+NH4]+ 179.10262 153.0
[M+K]+ 200.03196 140.2
[M+H-H2O]+ 144.06606 128.7
[M+HCOO]- 206.06700 154.9
[M+CH3COO]- 220.08265 177.0
[M+Na-2H]- 182.04347 135.7
[M]+ 161.06825 133.6
[M]- 161.06935 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe