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
2
Annotation Hits

0
References

174
Patents

442.1904 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.197676 205.9
[M+Na]+ 465.179618 211.8
[M-H]- 441.183124 211.6
[M+NH4]+ 460.224223 212.6
[M+K]+ 481.153558 207.7
[M+H-H2O]+ 425.187660 194.2
[M+HCOO]- 487.188601 219.4
[M+CH3COO]- 501.204251 228.2
[M+Na-2H]- 463.165066 204.1
[M]+ 442.18985142 208.8
[M]- 442.19094858 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

literature stripe

Patent stripe

patents stripe