CID 505631

1,1-dimethylpropyl 4-[[4-(aminocarbonyl)-3-chlorophenyl](3-chlorobenzyl)amino]-2,4-dioxobutanoate

Structural Information

Molecular Formula
C23H24Cl2N2O5
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=CC=C1)Cl)C2=CC(=C(C=C2)C(=O)N)Cl
InChI
InChI=1S/C23H24Cl2N2O5/c1-4-23(2,3)32-22(31)19(28)12-20(29)27(13-14-6-5-7-15(24)10-14)16-8-9-17(21(26)30)18(25)11-16/h5-11H,4,12-13H2,1-3H3,(H2,26,30)
InChIKey
SXYUCIKPXORZKN-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[4-carbamoyl-3-chloro-N-[(3-chlorophenyl)methyl]anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.10623 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11351 207.7
[M+Na]+ 501.09545 212.8
[M-H]- 477.09895 214.6
[M+NH4]+ 496.14005 216.6
[M+K]+ 517.06939 209.1
[M+H-H2O]+ 461.10349 201.1
[M+HCOO]- 523.10443 218.2
[M+CH3COO]- 537.12008 242.0
[M+Na-2H]- 499.08090 204.3
[M]+ 478.10568 215.5
[M]- 478.10678 215.5
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.