CID 18467218

Iloperidone metabolite p94

Structural Information

Molecular Formula
C24H27FN2O5
SMILES
COC1=C(C=CC(=C1)C(=O)CO)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F
InChI
InChI=1S/C24H27FN2O5/c1-30-23-13-17(20(29)15-28)3-6-21(23)31-12-2-9-27-10-7-16(8-11-27)24-19-5-4-18(25)14-22(19)32-26-24/h3-6,13-14,16,28H,2,7-12,15H2,1H3
InChIKey
BGCPETUXPSZMBH-UHFFFAOYSA-N
Compound name
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

442.1904 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.19768 205.9
[M+Na]+ 465.17962 211.8
[M-H]- 441.18312 211.6
[M+NH4]+ 460.22422 212.6
[M+K]+ 481.15356 207.7
[M+H-H2O]+ 425.18766 194.2
[M+HCOO]- 487.18860 219.4
[M+CH3COO]- 501.20425 228.2
[M+Na-2H]- 463.16507 204.1
[M]+ 442.18985 208.8
[M]- 442.19095 208.8
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.