CID 505726

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

Structural Information

Molecular Formula
C27H31Cl2NO7
SMILES
CCOC1=C(C=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)OC(C)(C)CC(C)C)C(=O)O
InChI
InChI=1S/C27H31Cl2NO7/c1-6-36-23-12-18(8-9-19(23)25(33)34)30(15-17-7-10-20(28)21(29)11-17)24(32)13-22(31)26(35)37-27(4,5)14-16(2)3/h7-12,16H,6,13-15H2,1-5H3,(H,33,34)
InChIKey
KJOVJYLYYRIUIT-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-[4-(2,4-dimethylpentan-2-yloxy)-3,4-dioxobutanoyl]amino]-2-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.14777 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.15505 219.8
[M+Na]+ 574.13699 223.8
[M-H]- 550.14049 225.9
[M+NH4]+ 569.18159 225.8
[M+K]+ 590.11093 221.4
[M+H-H2O]+ 534.14503 213.5
[M+HCOO]- 596.14597 226.9
[M+CH3COO]- 610.16162 252.7
[M+Na-2H]- 572.12244 214.1
[M]+ 551.14722 231.7
[M]- 551.14832 231.7
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.