CID 5273049

Chembl81114

Structural Information

Molecular Formula
C20H25N3O4
SMILES
CCOCC1=NOC(=C1)CCCOC2=C(C=C(C=C2C)C3=NOC(=N3)C)C
InChI
InChI=1S/C20H25N3O4/c1-5-24-12-17-11-18(27-22-17)7-6-8-25-19-13(2)9-16(10-14(19)3)20-21-15(4)26-23-20/h9-11H,5-8,12H2,1-4H3
InChIKey
XDVVRXSAHNDCBJ-UHFFFAOYSA-N
Compound name
3-[4-[3-[3-(ethoxymethyl)-1,2-oxazol-5-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

371.1845 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.19178 188.7
[M+Na]+ 394.17372 198.9
[M-H]- 370.17722 197.2
[M+NH4]+ 389.21832 198.3
[M+K]+ 410.14766 197.0
[M+H-H2O]+ 354.18176 179.3
[M+HCOO]- 416.18270 210.0
[M+CH3COO]- 430.19835 217.7
[M+Na-2H]- 392.15917 188.5
[M]+ 371.18395 200.3
[M]- 371.18505 200.3
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