CID 505642

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

Structural Information

Molecular Formula
C26H30Cl2N2O5
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=C(C=C2)C)C(=O)N(C)C
InChI
InChI=1S/C26H30Cl2N2O5/c1-7-26(3,4)35-25(34)22(31)14-23(32)30(15-17-9-11-20(27)21(28)12-17)18-10-8-16(2)19(13-18)24(33)29(5)6/h8-13H,7,14-15H2,1-6H3
InChIKey
YFLCQDUELIXPNZ-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-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 218.2
[M+Na]+ 543.14242 223.1
[M-H]- 519.14592 226.9
[M+NH4]+ 538.18702 226.6
[M+K]+ 559.11636 220.6
[M+H-H2O]+ 503.15046 211.2
[M+HCOO]- 565.15140 228.9
[M+CH3COO]- 579.16705 254.6
[M+Na-2H]- 541.12787 213.3
[M]+ 520.15265 229.8
[M]- 520.15375 229.8
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.