CID 505674

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

Structural Information

Molecular Formula
C29H28Cl2N2O5
SMILES
CC(C)(C1=CC=CC=C1)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/C29H28Cl2N2O5/c1-29(2,21-8-6-5-7-9-21)38-28(37)25(34)17-26(35)33(18-19-10-15-23(30)24(31)16-19)22-13-11-20(12-14-22)27(36)32(3)4/h5-16H,17-18H2,1-4H3
InChIKey
GQMFVLHIQIXZAE-UHFFFAOYSA-N
Compound name
2-phenylpropan-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

554.1375 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.14478 226.8
[M+Na]+ 577.12672 230.3
[M-H]- 553.13022 237.8
[M+NH4]+ 572.17132 232.7
[M+K]+ 593.10066 227.4
[M+H-H2O]+ 537.13476 217.7
[M+HCOO]- 599.13570 237.5
[M+CH3COO]- 613.15135 257.8
[M+Na-2H]- 575.11217 223.5
[M]+ 554.13695 236.6
[M]- 554.13805 236.6
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.