CID 5273050

Chembl310951

Structural Information

Molecular Formula
C20H25N3O4
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)CCOC)C)C3=NOC(=N3)C
InChI
InChI=1S/C20H25N3O4/c1-13-10-16(20-21-15(3)26-23-20)11-14(2)19(13)25-8-5-6-18-12-17(22-27-18)7-9-24-4/h10-12H,5-9H2,1-4H3
InChIKey
MSCOFUBJPOEXHN-UHFFFAOYSA-N
Compound name
3-[4-[3-[3-(2-methoxyethyl)-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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.