CID 3082305

1119-33-1

Structural Information

Molecular Formula
C7H13NO4
SMILES
CCOC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1
InChIKey
XMQUEQJCYRFIQS-YFKPBYRVSA-N
Compound name
(2S)-2-amino-5-ethoxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

30
References

28731
Patents

175.08446 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.091736 138.5
[M+Na]+ 198.073678 143.8
[M-H]- 174.077184 136.7
[M+NH4]+ 193.118283 157.1
[M+K]+ 214.047618 144.1
[M+H-H2O]+ 158.081720 133.2
[M+HCOO]- 220.082661 159.2
[M+CH3COO]- 234.098311 180.0
[M+Na-2H]- 196.059126 139.8
[M]+ 175.08391142 138.7
[M]- 175.08500858 138.7
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