CID 505640

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

Structural Information

Molecular Formula
C26H30Cl2N2O5
SMILES
CCCC(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/C26H30Cl2N2O5/c1-6-13-26(2,3)35-25(34)22(31)15-23(32)30(16-17-7-12-20(27)21(28)14-17)19-10-8-18(9-11-19)24(33)29(4)5/h7-12,14H,6,13,15-16H2,1-5H3
InChIKey
HQRSZTHUHPIARA-UHFFFAOYSA-N
Compound name
2-methylpentan-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

520.1532 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.16048 219.1
[M+Na]+ 543.14242 223.2
[M-H]- 519.14592 227.5
[M+NH4]+ 538.18702 227.3
[M+K]+ 559.11636 220.6
[M+H-H2O]+ 503.15046 211.9
[M+HCOO]- 565.15140 229.9
[M+CH3COO]- 579.16705 253.2
[M+Na-2H]- 541.12787 214.8
[M]+ 520.15265 230.3
[M]- 520.15375 230.3
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.