CID 5271693

Chembl25239

Structural Information

Molecular Formula
C21H28N2O3
SMILES
CCC1=C(C(=CC(=C1)C2=NCCO2)C)OCCCCCC3=CC(=NO3)C
InChI
InChI=1S/C21H28N2O3/c1-4-17-14-18(21-22-9-11-25-21)12-15(2)20(17)24-10-7-5-6-8-19-13-16(3)23-26-19/h12-14H,4-11H2,1-3H3
InChIKey
TZBUIPPGJLRTCG-UHFFFAOYSA-N
Compound name
5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-ethyl-6-methylphenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

356.21 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.21728 188.1
[M+Na]+ 379.19922 195.3
[M-H]- 355.20272 196.6
[M+NH4]+ 374.24382 199.4
[M+K]+ 395.17316 193.1
[M+H-H2O]+ 339.20726 179.3
[M+HCOO]- 401.20820 207.6
[M+CH3COO]- 415.22385 215.1
[M+Na-2H]- 377.18467 186.5
[M]+ 356.20945 195.1
[M]- 356.21055 195.1
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