CID 505705

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

Structural Information

Molecular Formula
C25H27Cl2NO6
SMILES
CCCCC(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/c1-4-5-11-25(2,3)34-24(33)21(29)14-22(30)28(15-16-9-10-19(26)20(27)12-16)18-8-6-7-17(13-18)23(31)32/h6-10,12-13H,4-5,11,14-15H2,1-3H3,(H,31,32)
InChIKey
IIGTVZNGTBYBPO-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[4-(2-methylhexan-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

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.12883 212.2
[M+Na]+ 530.11077 216.7
[M-H]- 506.11427 218.0
[M+NH4]+ 525.15537 219.7
[M+K]+ 546.08471 212.8
[M+H-H2O]+ 490.11881 205.7
[M+HCOO]- 552.11975 220.5
[M+CH3COO]- 566.13540 242.8
[M+Na-2H]- 528.09622 208.4
[M]+ 507.12100 222.0
[M]- 507.12210 222.0
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.