CID 5273095

Chembl418380

Structural Information

Molecular Formula
C21H25NO3
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)C)C3=CC=CO3
InChI
InChI=1S/C21H25NO3/c1-15-12-18(20-9-7-11-23-20)13-16(2)21(15)24-10-6-4-5-8-19-14-17(3)22-25-19/h7,9,11-14H,4-6,8,10H2,1-3H3
InChIKey
WEYYFURNQSORFT-UHFFFAOYSA-N
Compound name
5-[5-[4-(furan-2-yl)-2,6-dimethylphenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

339.18344 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 182.1
[M+Na]+ 362.17266 191.5
[M-H]- 338.17616 192.8
[M+NH4]+ 357.21726 195.7
[M+K]+ 378.14660 189.2
[M+H-H2O]+ 322.18070 174.5
[M+HCOO]- 384.18164 205.8
[M+CH3COO]- 398.19729 211.9
[M+Na-2H]- 360.15811 182.7
[M]+ 339.18289 191.6
[M]- 339.18399 191.6
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