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]+ 461.16045 207.1
[M+Na]+ 483.14239 210.1
[M-H]- 459.14589 209.1
[M+NH4]+ 478.18699 216.5
[M+K]+ 499.11633 206.0
[M+H-H2O]+ 443.15043 201.1
[M+HCOO]- 505.15137 217.5
[M+CH3COO]- 519.16702 237.5
[M+Na-2H]- 481.12784 202.0
[M]+ 460.15262 216.2
[M]- 460.15372 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.