CID 505619

4-[(4-tert-butoxy-3,4-dioxobutanoyl)(3,4-dichlorobenzyl)amino]benzoic acid

Structural Information

Molecular Formula
C22H21Cl2NO6
SMILES
CC(C)(C)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/C22H21Cl2NO6/c1-22(2,3)31-21(30)18(26)11-19(27)25(12-13-4-9-16(23)17(24)10-13)15-7-5-14(6-8-15)20(28)29/h4-10H,11-12H2,1-3H3,(H,28,29)
InChIKey
ZZODEHZHBRSYDE-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.0746 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.08188 198.7
[M+Na]+ 488.06382 204.6
[M-H]- 464.06732 205.2
[M+NH4]+ 483.10842 208.1
[M+K]+ 504.03776 201.3
[M+H-H2O]+ 448.07186 192.9
[M+HCOO]- 510.07280 208.1
[M+CH3COO]- 524.08845 233.8
[M+Na-2H]- 486.04927 196.5
[M]+ 465.07405 207.5
[M]- 465.07515 207.5
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.