CID 505628

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

Structural Information

Molecular Formula
C26H28Cl2N2O5
SMILES
CN(C)C(=O)C1=CC=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)OC3CCCCC3
InChI
InChI=1S/C26H28Cl2N2O5/c1-29(2)25(33)18-9-11-19(12-10-18)30(16-17-8-13-21(27)22(28)14-17)24(32)15-23(31)26(34)35-20-6-4-3-5-7-20/h8-14,20H,3-7,15-16H2,1-2H3
InChIKey
ZITHWTUMCKXJFA-UHFFFAOYSA-N
Compound name
cyclohexyl 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

518.1375 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.14478 217.9
[M+Na]+ 541.12672 219.7
[M-H]- 517.13022 228.0
[M+NH4]+ 536.17132 225.1
[M+K]+ 557.10066 216.9
[M+H-H2O]+ 501.13476 209.3
[M+HCOO]- 563.13570 227.0
[M+CH3COO]- 577.15135 250.4
[M+Na-2H]- 539.11217 212.1
[M]+ 518.13695 223.0
[M]- 518.13805 223.0
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.