CID 505627

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

Structural Information

Molecular Formula
C25H28Cl2N2O5
SMILES
CC(C)(C)COC(=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/c1-25(2,3)15-34-24(33)21(30)13-22(31)29(14-16-6-11-19(26)20(27)12-16)18-9-7-17(8-10-18)23(32)28(4)5/h6-12H,13-15H2,1-5H3
InChIKey
NPWRLXDRXQMSNM-UHFFFAOYSA-N
Compound name
2,2-dimethylpropyl 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

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.14478 214.8
[M+Na]+ 529.12672 219.4
[M-H]- 505.13022 223.4
[M+NH4]+ 524.17132 223.6
[M+K]+ 545.10066 217.0
[M+H-H2O]+ 489.13476 207.8
[M+HCOO]- 551.13570 225.9
[M+CH3COO]- 565.15135 249.9
[M+Na-2H]- 527.11217 211.0
[M]+ 506.13695 225.6
[M]- 506.13805 225.6
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.