CID 5273058

Chembl311308

Structural Information

Molecular Formula
C20H25N3O4
SMILES
CCC1=NC(=NO1)C2=CC(=C(C(=C2)C)OCCCC3=CC(=NO3)COC)C
InChI
InChI=1S/C20H25N3O4/c1-5-18-21-20(23-27-18)15-9-13(2)19(14(3)10-15)25-8-6-7-17-11-16(12-24-4)22-26-17/h9-11H,5-8,12H2,1-4H3
InChIKey
MBVOPSXUGCUXFJ-UHFFFAOYSA-N
Compound name
5-ethyl-3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3,5-dimethylphenyl]-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