CID 5271177

Chembl163597

Structural Information

Molecular Formula
C24H35NO4
SMILES
CCC1=C(C(=NO1)CC)CCCCCCCCOC2=CC=C(C=C2)C(=O)OCC
InChI
InChI=1S/C24H35NO4/c1-4-22-21(23(5-2)29-25-22)13-11-9-7-8-10-12-18-28-20-16-14-19(15-17-20)24(26)27-6-3/h14-17H,4-13,18H2,1-3H3
InChIKey
MSDNCVLPYBOUQB-UHFFFAOYSA-N
Compound name
ethyl 4-[8-(3,5-diethyl-1,2-oxazol-4-yl)octoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.25662 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.26390 203.8
[M+Na]+ 424.24584 208.4
[M-H]- 400.24934 208.7
[M+NH4]+ 419.29044 214.1
[M+K]+ 440.21978 205.4
[M+H-H2O]+ 384.25388 194.3
[M+HCOO]- 446.25482 223.3
[M+CH3COO]- 460.27047 225.1
[M+Na-2H]- 422.23129 201.4
[M]+ 401.25607 213.7
[M]- 401.25717 213.7
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.