CID 505629

1-ethylpropyl 4-((3,4-dichlorobenzyl){4-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C25H28Cl2N2O5
SMILES
CCC(CC)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)N(C)C
InChI
InChI=1S/C25H28Cl2N2O5/c1-5-19(6-2)34-25(33)22(30)14-23(31)29(15-16-7-12-20(26)21(27)13-16)18-10-8-17(9-11-18)24(32)28(3)4/h7-13,19H,5-6,14-15H2,1-4H3
InChIKey
PKTKFSLCEWWVIH-UHFFFAOYSA-N
Compound name
pentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.1375 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.14478 215.7
[M+Na]+ 529.12672 219.6
[M-H]- 505.13022 223.9
[M+NH4]+ 524.17132 224.2
[M+K]+ 545.10066 217.0
[M+H-H2O]+ 489.13476 208.3
[M+HCOO]- 551.13570 227.3
[M+CH3COO]- 565.15135 251.0
[M+Na-2H]- 527.11217 209.5
[M]+ 506.13695 226.4
[M]- 506.13805 226.4
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.