CID 504970

3-[(3,4-dichloro-benzyl)-(6-methyl-3,4-dioxo-heptanoyl)-amino]-benzoic acid

Structural Information

Molecular Formula
C22H21Cl2NO5
SMILES
CC(C)CC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C22H21Cl2NO5/c1-13(2)8-19(26)20(27)11-21(28)25(12-14-6-7-17(23)18(24)9-14)16-5-3-4-15(10-16)22(29)30/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,29,30)
InChIKey
OWCNVCZFBOWCOP-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.07968 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08696 196.9
[M+Na]+ 472.06890 202.2
[M-H]- 448.07240 202.9
[M+NH4]+ 467.11350 206.6
[M+K]+ 488.04284 197.9
[M+H-H2O]+ 432.07694 190.7
[M+HCOO]- 494.07788 206.5
[M+CH3COO]- 508.09353 233.5
[M+Na-2H]- 470.05435 192.0
[M]+ 449.07913 204.3
[M]- 449.08023 204.3
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.