CID 505719

(1-tert-butyl-2,2-dimethyl-propyl) 4-[4-carbamoyl-3-chloro-n-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C27H31Cl3N2O5
SMILES
CC(C)(C)C(C(C)(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/C27H31Cl3N2O5/c1-26(2,3)25(27(4,5)6)37-24(36)21(33)13-22(34)32(14-15-7-10-18(28)20(30)11-15)16-8-9-17(23(31)35)19(29)12-16/h7-12,25H,13-14H2,1-6H3,(H2,31,35)
InChIKey
AGBFEUUEBZZACZ-UHFFFAOYSA-N
Compound name
2,2,4,4-tetramethylpentan-3-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

568.1299 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.13718 223.3
[M+Na]+ 591.11912 227.8
[M-H]- 567.12262 229.5
[M+NH4]+ 586.16372 229.6
[M+K]+ 607.09306 224.4
[M+H-H2O]+ 551.12716 218.3
[M+HCOO]- 613.12810 225.4
[M+CH3COO]- 627.14375 257.5
[M+Na-2H]- 589.10457 217.6
[M]+ 568.12935 232.5
[M]- 568.13045 232.5
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.