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

6
Patents

161.0688 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.076076 133.8
[M+Na]+ 184.058018 139.6
[M-H]- 160.061524 132.3
[M+NH4]+ 179.102623 153.0
[M+K]+ 200.031958 140.2
[M+H-H2O]+ 144.066060 128.7
[M+HCOO]- 206.067001 154.9
[M+CH3COO]- 220.082651 177.0
[M+Na-2H]- 182.043466 135.7
[M]+ 161.06825142 133.6
[M]- 161.06934858 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