CID 3037308

Abaperidone

Structural Information

Molecular Formula
C25H25FN2O5
SMILES
C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCOC4=CC5=C(C=C4)C(=O)C(=CO5)CO
InChI
InChI=1S/C25H25FN2O5/c26-18-2-4-20-23(12-18)33-27-24(20)16-6-9-28(10-7-16)8-1-11-31-19-3-5-21-22(13-19)32-15-17(14-29)25(21)30/h2-5,12-13,15-16,29H,1,6-11,14H2
InChIKey
ICAXEUYZCLRXKY-UHFFFAOYSA-N
Compound name
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(hydroxymethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

175
Patents

452.17474 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.18202 211.9
[M+Na]+ 475.16396 226.8
[M+NH4]+ 470.20856 217.5
[M+K]+ 491.13790 220.8
[M-H]- 451.16746 218.0
[M+Na-2H]- 473.14941 215.9
[M]+ 452.17419 215.8
[M]- 452.17529 215.8
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