CID 71312482

1217465-10-5

Structural Information

Molecular Formula
C14H17NO5
SMILES
CCC1=CC=CC(=C1N([C@@H](C)C(=O)O)C(=O)C(=O)O)C
InChI
InChI=1S/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-/m0/s1
InChIKey
IMFSUYMDPTXKCC-VIFPVBQESA-N
Compound name
(2S)-2-(2-ethyl-6-methyl-N-oxaloanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

279.1107 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.117976 161.8
[M+Na]+ 302.099918 167.0
[M-H]- 278.103424 164.2
[M+NH4]+ 297.144523 176.6
[M+K]+ 318.073858 166.9
[M+H-H2O]+ 262.107960 155.5
[M+HCOO]- 324.108901 181.0
[M+CH3COO]- 338.124551 202.4
[M+Na-2H]- 300.085366 159.9
[M]+ 279.11015142 163.5
[M]- 279.11124858 163.5
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

No patent data available for this compound.