CID 31796

Fedrilate

Structural Information

Molecular Formula
C20H29NO4
SMILES
CC(CCN1CCOCC1)OC(=O)C2(CCOCC2)C3=CC=CC=C3
InChI
InChI=1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3
InChIKey
RDEOYUSTRWNWLX-UHFFFAOYSA-N
Compound name
4-morpholin-4-ylbutan-2-yl 4-phenyloxane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

396
Patents

347.20966 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.216936 186.1
[M+Na]+ 370.198878 185.8
[M-H]- 346.202384 192.8
[M+NH4]+ 365.243483 195.3
[M+K]+ 386.172818 186.2
[M+H-H2O]+ 330.206920 175.8
[M+HCOO]- 392.207861 196.8
[M+CH3COO]- 406.223511 209.1
[M+Na-2H]- 368.184326 187.3
[M]+ 347.20911142 181.6
[M]- 347.21020858 181.6
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