CID 505630

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

Structural Information

Molecular Formula
C23H23Cl3N2O5
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=C(C=C2)C(=O)N)Cl
InChI
InChI=1S/C23H23Cl3N2O5/c1-4-23(2,3)33-22(32)19(29)11-20(30)28(12-13-5-8-16(24)18(26)9-13)14-6-7-15(21(27)31)17(25)10-14/h5-10H,4,11-12H2,1-3H3,(H2,27,31)
InChIKey
VGUCQLDAPQWUDC-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[4-carbamoyl-3-chloro-N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.06726 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.07454 210.9
[M+Na]+ 535.05648 216.8
[M-H]- 511.05998 217.1
[M+NH4]+ 530.10108 219.0
[M+K]+ 551.03042 212.6
[M+H-H2O]+ 495.06452 205.4
[M+HCOO]- 557.06546 216.4
[M+CH3COO]- 571.08111 246.7
[M+Na-2H]- 533.04193 206.2
[M]+ 512.06671 219.7
[M]- 512.06781 219.7
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.