CID 3066767

(+-)-4-((3,4-dichlorobenzoyl)amino)-5-((2-ethoxyethyl)pentylamino)-5-oxopentanoic acid

Structural Information

Molecular Formula
C21H30Cl2N2O5
SMILES
CCCCCN(CCOCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C21H30Cl2N2O5/c1-3-5-6-11-25(12-13-30-4-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)
InChIKey
ZRTWAJXAOFVPNN-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorobenzoyl)amino]-5-[2-ethoxyethyl(pentyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.15317 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.160446 207.1
[M+Na]+ 483.142388 210.1
[M-H]- 459.145894 209.1
[M+NH4]+ 478.186993 216.5
[M+K]+ 499.116328 206.0
[M+H-H2O]+ 443.150430 201.1
[M+HCOO]- 505.151371 217.5
[M+CH3COO]- 519.167021 237.5
[M+Na-2H]- 481.127836 202.0
[M]+ 460.15262142 216.2
[M]- 460.15371858 216.2
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.