CID 5271175

Chembl349040

Structural Information

Molecular Formula
C22H31NO4
SMILES
CCC1=C(C(=NO1)CC)CCCCCCOC2=CC=C(C=C2)C(=O)OCC
InChI
InChI=1S/C22H31NO4/c1-4-20-19(21(5-2)27-23-20)11-9-7-8-10-16-26-18-14-12-17(13-15-18)22(24)25-6-3/h12-15H,4-11,16H2,1-3H3
InChIKey
FEMKOGPTVPTOPE-UHFFFAOYSA-N
Compound name
ethyl 4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.2253 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.23258 194.6
[M+Na]+ 396.21452 200.2
[M-H]- 372.21802 199.9
[M+NH4]+ 391.25912 206.1
[M+K]+ 412.18846 197.6
[M+H-H2O]+ 356.22256 185.6
[M+HCOO]- 418.22350 214.8
[M+CH3COO]- 432.23915 219.3
[M+Na-2H]- 394.19997 193.3
[M]+ 373.22475 203.8
[M]- 373.22585 203.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.