CID 505543

(1-methylcyclopentyl) 4-[n-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C26H28Cl2N2O5
SMILES
CC1(CCCC1)OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)N(C)C
InChI
InChI=1S/C26H28Cl2N2O5/c1-26(12-4-5-13-26)35-25(34)22(31)15-23(32)30(16-17-6-11-20(27)21(28)14-17)19-9-7-18(8-10-19)24(33)29(2)3/h6-11,14H,4-5,12-13,15-16H2,1-3H3
InChIKey
ZFINGFZYRUQNGW-UHFFFAOYSA-N
Compound name
(1-methylcyclopentyl) 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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.14478 220.0
[M+Na]+ 541.12672 223.5
[M-H]- 517.13022 231.1
[M+NH4]+ 536.17132 231.1
[M+K]+ 557.10066 220.6
[M+H-H2O]+ 501.13476 213.0
[M+HCOO]- 563.13570 231.3
[M+CH3COO]- 577.15135 249.1
[M+Na-2H]- 539.11217 213.9
[M]+ 518.13695 227.3
[M]- 518.13805 227.3
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.