CID 3054587

Butanoic acid, 4-((3-(acetyl(2,6-dimethylphenyl)amino)-1-oxopropyl)(2-ethyl-6-methylphenyl)amino)-

Structural Information

Molecular Formula
C26H34N2O4
SMILES
CCC1=CC=CC(=C1N(CCCC(=O)O)C(=O)CCN(C2=C(C=CC=C2C)C)C(=O)C)C
InChI
InChI=1S/C26H34N2O4/c1-6-22-13-8-12-20(4)26(22)28(16-9-14-24(31)32)23(30)15-17-27(21(5)29)25-18(2)10-7-11-19(25)3/h7-8,10-13H,6,9,14-17H2,1-5H3,(H,31,32)
InChIKey
FMHLXXPSIAVFFN-UHFFFAOYSA-N
Compound name
4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2-ethyl-6-methylanilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

438.25186 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.25914 211.0
[M+Na]+ 461.24108 213.7
[M-H]- 437.24458 218.1
[M+NH4]+ 456.28568 220.2
[M+K]+ 477.21502 211.9
[M+H-H2O]+ 421.24912 201.2
[M+HCOO]- 483.25006 231.1
[M+CH3COO]- 497.26571 243.9
[M+Na-2H]- 459.22653 205.4
[M]+ 438.25131 216.6
[M]- 438.25241 216.6
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