CID 6483418

Schembl9520496

Structural Information

Molecular Formula
C20H23N3O5
SMILES
CCOC(=O)C1=NOC(=C1)CCCOC2=C(C=C(C=C2C)C3=NOC(=N3)C)C
InChI
InChI=1S/C20H23N3O5/c1-5-25-20(24)17-11-16(28-22-17)7-6-8-26-18-12(2)9-15(10-13(18)3)19-21-14(4)27-23-19/h9-11H,5-8H2,1-4H3
InChIKey
JPEIVKUFFVEGBN-UHFFFAOYSA-N
Compound name
ethyl 5-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

385.16376 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17104 190.8
[M+Na]+ 408.15298 200.7
[M-H]- 384.15648 199.6
[M+NH4]+ 403.19758 199.6
[M+K]+ 424.12692 199.5
[M+H-H2O]+ 368.16102 181.6
[M+HCOO]- 430.16196 211.6
[M+CH3COO]- 444.17761 219.4
[M+Na-2H]- 406.13843 189.7
[M]+ 385.16321 202.5
[M]- 385.16431 202.5
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