CID 3054586

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

Structural Information

Molecular Formula
C27H36N2O4
SMILES
CCC1=C(C(=CC=C1)CC)N(CCCC(=O)O)C(=O)CCN(C2=C(C=CC=C2C)C)C(=O)C
InChI
InChI=1S/C27H36N2O4/c1-6-22-13-9-14-23(7-2)27(22)29(17-10-15-25(32)33)24(31)16-18-28(21(5)30)26-19(3)11-8-12-20(26)4/h8-9,11-14H,6-7,10,15-18H2,1-5H3,(H,32,33)
InChIKey
OYKBGVJKAZMGTD-UHFFFAOYSA-N
Compound name
4-[N-[3-(N-acetyl-2,6-dimethylanilino)propanoyl]-2,6-diethylanilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

452.26752 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.274796 215.5
[M+Na]+ 475.256738 217.8
[M-H]- 451.260244 222.5
[M+NH4]+ 470.301343 224.2
[M+K]+ 491.230678 215.8
[M+H-H2O]+ 435.264780 205.6
[M+HCOO]- 497.265721 235.3
[M+CH3COO]- 511.281371 246.8
[M+Na-2H]- 473.242186 209.4
[M]+ 452.26697142 221.5
[M]- 452.26806858 221.5
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

patents stripe