CID 505712

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

Structural Information

Molecular Formula
C25H27Cl2NO6
SMILES
CC(C)CC(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/C25H27Cl2NO6/c1-15(2)13-25(3,4)34-24(33)21(29)12-22(30)28(14-16-8-9-19(26)20(27)10-16)18-7-5-6-17(11-18)23(31)32/h5-11,15H,12-14H2,1-4H3,(H,31,32)
InChIKey
WJCJIEJEYWSSLX-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[4-(2,4-dimethylpentan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.12155 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.12883 210.0
[M+Na]+ 530.11077 214.3
[M-H]- 506.11427 216.0
[M+NH4]+ 525.15537 217.5
[M+K]+ 546.08471 211.1
[M+H-H2O]+ 490.11881 203.9
[M+HCOO]- 552.11975 217.4
[M+CH3COO]- 566.13540 243.7
[M+Na-2H]- 528.09622 205.4
[M]+ 507.12100 219.4
[M]- 507.12210 219.4
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.