CID 457176

Ethyl (2s)-2-[[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]acetyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C17H22Cl2N2O5
SMILES
CCOC(=O)[C@H](C(C)C)NC(=O)CNC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C17H22Cl2N2O5/c1-4-25-17(24)16(10(2)3)21-14(22)8-20-15(23)9-26-13-6-5-11(18)7-12(13)19/h5-7,10,16H,4,8-9H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKey
SXUSJPASOARIMX-INIZCTEOSA-N
Compound name
ethyl (2S)-2-[[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]acetyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.09058 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09786 189.3
[M+Na]+ 427.07980 194.1
[M-H]- 403.08330 192.1
[M+NH4]+ 422.12440 201.1
[M+K]+ 443.05374 190.8
[M+H-H2O]+ 387.08784 184.1
[M+HCOO]- 449.08878 201.0
[M+CH3COO]- 463.10443 225.5
[M+Na-2H]- 425.06525 186.1
[M]+ 404.09003 196.9
[M]- 404.09113 196.9
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.