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
2
Annotation Hits

3
References

162
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 208.5
[M+Na]+ 475.16396 216.7
[M-H]- 451.16746 216.1
[M+NH4]+ 470.20856 214.6
[M+K]+ 491.13790 212.3
[M+H-H2O]+ 435.17200 196.4
[M+HCOO]- 497.17294 221.1
[M+CH3COO]- 511.18859 216.5
[M+Na-2H]- 473.14941 209.1
[M]+ 452.17419 211.8
[M]- 452.17529 211.8
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

No patent data available for this compound.