CID 3066769

111106-14-0

Structural Information

Molecular Formula
C20H28Cl2N2O5
SMILES
CCCCCN(CCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C20H28Cl2N2O5/c1-3-4-5-10-24(11-12-29-2)20(28)17(8-9-18(25)26)23-19(27)14-6-7-15(21)16(22)13-14/h6-7,13,17H,3-5,8-12H2,1-2H3,(H,23,27)(H,25,26)
InChIKey
RDCMXYJJCMJNAO-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorobenzoyl)amino]-5-[2-methoxyethyl(pentyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1375 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14478 202.6
[M+Na]+ 469.12672 206.0
[M-H]- 445.13022 204.8
[M+NH4]+ 464.17132 212.6
[M+K]+ 485.10066 202.1
[M+H-H2O]+ 429.13476 196.8
[M+HCOO]- 491.13570 213.3
[M+CH3COO]- 505.15135 234.7
[M+Na-2H]- 467.11217 198.0
[M]+ 446.13695 211.3
[M]- 446.13805 211.3
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.