CID 505680

1,1-dimethylpropyl 4-[{3-cyano-5-[(dimethylamino)carbonyl]phenyl}(3,4-dichlorobenzyl)amino]-2,4-dioxobutanoate

Structural Information

Molecular Formula
C26H27Cl2N3O5
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=CC(=C2)C(=O)N(C)C)C#N
InChI
InChI=1S/C26H27Cl2N3O5/c1-6-26(2,3)36-25(35)22(32)13-23(33)31(15-16-7-8-20(27)21(28)11-16)19-10-17(14-29)9-18(12-19)24(34)30(4)5/h7-12H,6,13,15H2,1-5H3
InChIKey
PWLMNKDTCYXIAT-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[3-cyano-N-[(3,4-dichlorophenyl)methyl]-5-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.13275 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.14003 226.1
[M+Na]+ 554.12197 233.1
[M-H]- 530.12547 232.9
[M+NH4]+ 549.16657 232.8
[M+K]+ 570.09591 229.2
[M+H-H2O]+ 514.13001 212.8
[M+HCOO]- 576.13095 234.1
[M+CH3COO]- 590.14660 259.9
[M+Na-2H]- 552.10742 220.5
[M]+ 531.13220 230.7
[M]- 531.13330 230.7
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.