CID 505698

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2,2-tetramethylpropoxy)butanoyl]amino]benzoic acid

Structural Information

Molecular Formula
C25H26Cl3NO6
SMILES
CC(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)O)Cl
InChI
InChI=1S/C25H26Cl3NO6/c1-24(2,3)25(4,5)35-23(34)20(30)12-21(31)29(13-14-6-9-17(26)19(28)10-14)15-7-8-16(22(32)33)18(27)11-15/h6-11H,12-13H2,1-5H3,(H,32,33)
InChIKey
MLZDSQKVLWSYIE-UHFFFAOYSA-N
Compound name
2-chloro-4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.0826 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.08988 211.5
[M+Na]+ 564.07182 217.3
[M-H]- 540.07532 217.3
[M+NH4]+ 559.11642 218.7
[M+K]+ 580.04576 213.8
[M+H-H2O]+ 524.07986 206.9
[M+HCOO]- 586.08080 213.5
[M+CH3COO]- 600.09645 247.3
[M+Na-2H]- 562.05727 208.3
[M]+ 541.08205 221.8
[M]- 541.08315 221.8
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.