CID 505684

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

Structural Information

Molecular Formula
C27H32Cl2N2O5
SMILES
CC(C)CC(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
InChI
InChI=1S/C27H32Cl2N2O5/c1-17(2)15-27(3,4)36-26(35)23(32)14-24(33)31(16-18-7-12-21(28)22(29)13-18)20-10-8-19(9-11-20)25(34)30(5)6/h7-13,17H,14-16H2,1-6H3
InChIKey
QPBVILJHTBKHOG-UHFFFAOYSA-N
Compound name
2,4-dimethylpentan-2-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

534.1688 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.17608 221.4
[M+Na]+ 557.15802 224.9
[M-H]- 533.16152 229.7
[M+NH4]+ 552.20262 229.0
[M+K]+ 573.13196 222.7
[M+H-H2O]+ 517.16606 214.4
[M+HCOO]- 579.16700 231.0
[M+CH3COO]- 593.18265 256.8
[M+Na-2H]- 555.14347 215.8
[M]+ 534.16825 232.5
[M]- 534.16935 232.5
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.