CID 505668

4-{(3,4-dichlorobenzyl)[4-(1-ethyl-1-methylpropoxy)-3,4-dioxobutanoyl]amino}benzoic acid

Structural Information

Molecular Formula
C24H25Cl2NO6
SMILES
CCC(C)(CC)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C24H25Cl2NO6/c1-4-24(3,5-2)33-23(32)20(28)13-21(29)27(14-15-6-11-18(25)19(26)12-15)17-9-7-16(8-10-17)22(30)31/h6-12H,4-5,13-14H2,1-3H3,(H,30,31)
InChIKey
LEBBXNUWNVCHIO-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-[4-(3-methylpentan-3-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.1059 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.11318 207.6
[M+Na]+ 516.09512 212.6
[M-H]- 492.09862 213.7
[M+NH4]+ 511.13972 215.8
[M+K]+ 532.06906 208.9
[M+H-H2O]+ 476.10316 201.3
[M+HCOO]- 538.10410 216.3
[M+CH3COO]- 552.11975 240.1
[M+Na-2H]- 514.08057 204.4
[M]+ 493.10535 217.1
[M]- 493.10645 217.1
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.