CID 137553777

Chebi:143278

Structural Information

Molecular Formula
C15H18Cl2N2O5
SMILES
C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C15H18Cl2N2O5/c16-9-3-5-12(10(17)8-9)24-7-1-2-14(21)19-11(15(22)23)4-6-13(18)20/h3,5,8,11H,1-2,4,6-7H2,(H2,18,20)(H,19,21)(H,22,23)/t11-/m0/s1
InChIKey
KDJOGNVMKQDCJK-NSHDSACASA-N
Compound name
(2S)-5-amino-2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.05927 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.06655 180.5
[M+Na]+ 399.04849 185.7
[M-H]- 375.05199 181.6
[M+NH4]+ 394.09309 192.3
[M+K]+ 415.02243 181.2
[M+H-H2O]+ 359.05653 175.7
[M+HCOO]- 421.05747 191.7
[M+CH3COO]- 435.07312 217.5
[M+Na-2H]- 397.03394 178.0
[M]+ 376.05872 185.1
[M]- 376.05982 185.1
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.