CID 5272766

Schembl9804103

Structural Information

Molecular Formula
C21H33NO2
SMILES
CC1=NOC(=C1)CCCCCCCOC23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C21H33NO2/c1-16-9-20(24-22-16)7-5-3-2-4-6-8-23-21-13-17-10-18(14-21)12-19(11-17)15-21/h9,17-19H,2-8,10-15H2,1H3
InChIKey
UCYKRGLFHYWZHF-UHFFFAOYSA-N
Compound name
5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

331.25113 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.25841 180.4
[M+Na]+ 354.24035 180.9
[M-H]- 330.24385 177.0
[M+NH4]+ 349.28495 200.2
[M+K]+ 370.21429 177.2
[M+H-H2O]+ 314.24839 171.4
[M+HCOO]- 376.24933 185.2
[M+CH3COO]- 390.26498 186.7
[M+Na-2H]- 352.22580 186.1
[M]+ 331.25058 184.8
[M]- 331.25168 184.8
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

patents stripe