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
2
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]+ 348.21694 186.1
[M+Na]+ 370.19888 185.8
[M-H]- 346.20238 192.8
[M+NH4]+ 365.24348 195.3
[M+K]+ 386.17282 186.2
[M+H-H2O]+ 330.20692 175.8
[M+HCOO]- 392.20786 196.8
[M+CH3COO]- 406.22351 209.1
[M+Na-2H]- 368.18433 187.3
[M]+ 347.20911 181.6
[M]- 347.21021 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.