CID 5271182

Chembl165427

Structural Information

Molecular Formula
C21H28BrNO4
SMILES
CCC1=C(C(=NO1)CC)CCCCCCOC2=C(C=C(C=C2)C(=O)OC)Br
InChI
InChI=1S/C21H28BrNO4/c1-4-18-16(19(5-2)27-23-18)10-8-6-7-9-13-26-20-12-11-15(14-17(20)22)21(24)25-3/h11-12,14H,4-10,13H2,1-3H3
InChIKey
YKKMHLXMRYXGOY-UHFFFAOYSA-N
Compound name
methyl 3-bromo-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

437.12018 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.12746 200.6
[M+Na]+ 460.10940 210.1
[M-H]- 436.11290 208.6
[M+NH4]+ 455.15400 213.8
[M+K]+ 476.08334 199.5
[M+H-H2O]+ 420.11744 198.0
[M+HCOO]- 482.11838 218.6
[M+CH3COO]- 496.13403 224.9
[M+Na-2H]- 458.09485 200.1
[M]+ 437.11963 227.7
[M]- 437.12073 227.7
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.