CID 505709

(1-cyclopentyl-1-methyl-ethyl) 4-[4-carbamoyl-3-chloro-n-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C26H27Cl3N2O5
SMILES
CC(C)(C1CCCC1)OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)C(=O)N)Cl
InChI
InChI=1S/C26H27Cl3N2O5/c1-26(2,16-5-3-4-6-16)36-25(35)22(32)13-23(33)31(14-15-7-10-19(27)21(29)11-15)17-8-9-18(24(30)34)20(28)12-17/h7-12,16H,3-6,13-14H2,1-2H3,(H2,30,34)
InChIKey
HNBHFMNMLXEBET-UHFFFAOYSA-N
Compound name
2-cyclopentylpropan-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

552.0986 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.10588 225.8
[M+Na]+ 575.08782 229.4
[M-H]- 551.09132 234.3
[M+NH4]+ 570.13242 233.4
[M+K]+ 591.06176 224.9
[M+H-H2O]+ 535.09586 219.6
[M+HCOO]- 597.09680 229.3
[M+CH3COO]- 611.11245 251.7
[M+Na-2H]- 573.07327 218.1
[M]+ 552.09805 231.4
[M]- 552.09915 231.4
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.