CID 5271192

Chembl162221

Structural Information

Molecular Formula
C22H31NO4
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C22H31NO4/c1-17-16-20(27-23-17)10-8-6-5-7-9-15-25-19-13-11-18(12-14-19)21(24)26-22(2,3)4/h11-14,16H,5-10,15H2,1-4H3
InChIKey
RLIDBBVEZOPLDJ-UHFFFAOYSA-N
Compound name
tert-butyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

373.2253 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.23258 194.9
[M+Na]+ 396.21452 200.0
[M-H]- 372.21802 200.3
[M+NH4]+ 391.25912 206.3
[M+K]+ 412.18846 198.0
[M+H-H2O]+ 356.22256 186.4
[M+HCOO]- 418.22350 213.6
[M+CH3COO]- 432.23915 217.9
[M+Na-2H]- 394.19997 195.4
[M]+ 373.22475 203.2
[M]- 373.22585 203.2
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