CID 5271684

Chembl140456

Structural Information

Molecular Formula
C20H26N2O3
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)C)C3=NCCO3
InChI
InChI=1S/C20H26N2O3/c1-14-11-17(20-21-8-10-24-20)12-15(2)19(14)23-9-6-4-5-7-18-13-16(3)22-25-18/h11-13H,4-10H2,1-3H3
InChIKey
MSZCXECQVJYWGM-UHFFFAOYSA-N
Compound name
5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2,6-dimethylphenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

342.19434 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.20162 183.5
[M+Na]+ 365.18356 191.2
[M-H]- 341.18706 192.2
[M+NH4]+ 360.22816 195.4
[M+K]+ 381.15750 189.2
[M+H-H2O]+ 325.19160 175.0
[M+HCOO]- 387.19254 203.4
[M+CH3COO]- 401.20819 212.2
[M+Na-2H]- 363.16901 182.4
[M]+ 342.19379 190.2
[M]- 342.19489 190.2
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

patents stripe