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]+ 280.11798 161.8
[M+Na]+ 302.09992 167.0
[M-H]- 278.10342 164.2
[M+NH4]+ 297.14452 176.6
[M+K]+ 318.07386 166.9
[M+H-H2O]+ 262.10796 155.5
[M+HCOO]- 324.10890 181.0
[M+CH3COO]- 338.12455 202.4
[M+Na-2H]- 300.08537 159.9
[M]+ 279.11015 163.5
[M]- 279.11125 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.