CID 3455

Vanoxerine

Structural Information

Molecular Formula
C28H32F2N2O
SMILES
C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
InChIKey
NAUWTFJOPJWYOT-UHFFFAOYSA-N
Compound name
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

607
References

1766
Patents

450.24826 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.25554 214.1
[M+Na]+ 473.23748 216.1
[M-H]- 449.24098 218.7
[M+NH4]+ 468.28208 218.5
[M+K]+ 489.21142 207.8
[M+H-H2O]+ 433.24552 198.2
[M+HCOO]- 495.24646 225.7
[M+CH3COO]- 509.26211 218.9
[M+Na-2H]- 471.22293 211.5
[M]+ 450.24771 208.6
[M]- 450.24881 208.6
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.