CID 3046025

Erythro-n-(dichloroacetyl)-beta-((dichloroacetyl)oxy)-dl-phenylalanine ethyl ester

Structural Information

Molecular Formula
C15H15Cl4NO5
SMILES
CCOC(=O)[C@@H]([C@@H](C1=CC=CC=C1)OC(=O)C(Cl)Cl)NC(=O)C(Cl)Cl
InChI
InChI=1S/C15H15Cl4NO5/c1-2-24-14(22)9(20-13(21)11(16)17)10(25-15(23)12(18)19)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3,(H,20,21)/t9-,10-/m1/s1
InChIKey
GPGUHASJQNXDSM-NXEZZACHSA-N
Compound name
ethyl (2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.97043 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.97771 179.3
[M+Na]+ 451.95965 183.6
[M-H]- 427.96315 180.0
[M+NH4]+ 447.00425 190.0
[M+K]+ 467.93359 180.2
[M+H-H2O]+ 411.96769 176.8
[M+HCOO]- 473.96863 179.0
[M+CH3COO]- 487.98428 223.0
[M+Na-2H]- 449.94510 175.1
[M]+ 428.96988 185.1
[M]- 428.97098 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.