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

3
Patents

452.26752 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.27480 215.5
[M+Na]+ 475.25674 217.8
[M-H]- 451.26024 222.5
[M+NH4]+ 470.30134 224.2
[M+K]+ 491.23068 215.8
[M+H-H2O]+ 435.26478 205.6
[M+HCOO]- 497.26572 235.3
[M+CH3COO]- 511.28137 246.8
[M+Na-2H]- 473.24219 209.4
[M]+ 452.26697 221.5
[M]- 452.26807 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