CID 3054581

4-((4-((4-chlorobenzoyl)(2,6-dimethylphenyl)amino)-1-oxobutyl)amino)butanoic acid

Structural Information

Molecular Formula
C23H27ClN2O4
SMILES
CC1=C(C(=CC=C1)C)N(CCCC(=O)NCCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C23H27ClN2O4/c1-16-6-3-7-17(2)22(16)26(23(30)18-10-12-19(24)13-11-18)15-5-8-20(27)25-14-4-9-21(28)29/h3,6-7,10-13H,4-5,8-9,14-15H2,1-2H3,(H,25,27)(H,28,29)
InChIKey
NDKQEQFWPSYDGZ-UHFFFAOYSA-N
Compound name
4-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

430.16592 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.17320 204.4
[M+Na]+ 453.15514 208.2
[M-H]- 429.15864 210.3
[M+NH4]+ 448.19974 214.1
[M+K]+ 469.12908 203.7
[M+H-H2O]+ 413.16318 196.0
[M+HCOO]- 475.16412 220.7
[M+CH3COO]- 489.17977 234.1
[M+Na-2H]- 451.14059 201.4
[M]+ 430.16537 209.8
[M]- 430.16647 209.8
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

patents stripe