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

6
Patents

438.25186 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.259136 211.0
[M+Na]+ 461.241078 213.7
[M-H]- 437.244584 218.1
[M+NH4]+ 456.285683 220.2
[M+K]+ 477.215018 211.9
[M+H-H2O]+ 421.249120 201.2
[M+HCOO]- 483.250061 231.1
[M+CH3COO]- 497.265711 243.9
[M+Na-2H]- 459.226526 205.4
[M]+ 438.25131142 216.6
[M]- 438.25240858 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