CID 505667

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

Structural Information

Molecular Formula
C25H27Cl3N2O5
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=C(C=C2)C(=O)N(C)C)Cl
InChI
InChI=1S/C25H27Cl3N2O5/c1-6-25(2,3)35-24(34)21(31)13-22(32)30(14-15-7-10-18(26)20(28)11-15)16-8-9-17(19(27)12-16)23(33)29(4)5/h7-12H,6,13-14H2,1-5H3
InChIKey
GIVBBRHECHEDOX-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[3-chloro-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

540.0986 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.10588 217.3
[M+Na]+ 563.08782 222.8
[M-H]- 539.09132 225.2
[M+NH4]+ 558.13242 225.4
[M+K]+ 579.06176 219.8
[M+H-H2O]+ 523.09586 211.5
[M+HCOO]- 585.09680 223.4
[M+CH3COO]- 599.11245 254.9
[M+Na-2H]- 561.07327 212.4
[M]+ 540.09805 229.1
[M]- 540.09915 229.1
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.