CID 5272871

Chembl30142

Structural Information

Molecular Formula
C20H22N2O4
SMILES
CC1=CC(=CC(=C1OCCCC2=CC=C(O2)C(=O)C)C)C3=NOC(=N3)C
InChI
InChI=1S/C20H22N2O4/c1-12-10-16(20-21-15(4)26-22-20)11-13(2)19(12)24-9-5-6-17-7-8-18(25-17)14(3)23/h7-8,10-11H,5-6,9H2,1-4H3
InChIKey
PTAHOAOVTRZHFF-UHFFFAOYSA-N
Compound name
1-[5-[3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]furan-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

354.15796 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16524 183.9
[M+Na]+ 377.14718 194.2
[M-H]- 353.15068 194.1
[M+NH4]+ 372.19178 195.5
[M+K]+ 393.12112 192.6
[M+H-H2O]+ 337.15522 175.8
[M+HCOO]- 399.15616 206.0
[M+CH3COO]- 413.17181 215.2
[M+Na-2H]- 375.13263 183.0
[M]+ 354.15741 194.0
[M]- 354.15851 194.0
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

No patent data available for this compound.