CID 505648

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

Structural Information

Molecular Formula
C23H23Cl2NO6
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C23H23Cl2NO6/c1-4-23(2,3)32-22(31)19(27)12-20(28)26(13-14-8-9-17(24)18(25)10-14)16-7-5-6-15(11-16)21(29)30/h5-11H,4,12-13H2,1-3H3,(H,29,30)
InChIKey
GXEPTDNPJJUNAS-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.09024 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.09752 203.1
[M+Na]+ 502.07946 208.5
[M-H]- 478.08296 209.3
[M+NH4]+ 497.12406 211.8
[M+K]+ 518.05340 204.9
[M+H-H2O]+ 462.08750 197.0
[M+HCOO]- 524.08844 212.0
[M+CH3COO]- 538.10409 237.3
[M+Na-2H]- 500.06491 200.3
[M]+ 479.08969 212.2
[M]- 479.09079 212.2
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.