CID 3032846

Dl-n-ethylaspartic acid, 4-methyl ester

Structural Information

Molecular Formula
C7H13NO4
SMILES
CCN[C@@H](CC(=O)OC)C(=O)O
InChI
InChI=1S/C7H13NO4/c1-3-8-5(7(10)11)4-6(9)12-2/h5,8H,3-4H2,1-2H3,(H,10,11)/t5-/m0/s1
InChIKey
IKIUGJPKPVKLFC-YFKPBYRVSA-N
Compound name
(2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.08446 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.091736 138.0
[M+Na]+ 198.073678 143.3
[M-H]- 174.077184 136.8
[M+NH4]+ 193.118283 156.9
[M+K]+ 214.047618 144.0
[M+H-H2O]+ 158.081720 132.7
[M+HCOO]- 220.082661 159.3
[M+CH3COO]- 234.098311 180.6
[M+Na-2H]- 196.059126 140.4
[M]+ 175.08391142 139.2
[M]- 175.08500858 139.2
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

No patent data available for this compound.