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
5
Annotation Hits

607
References

1578
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

literature stripe

Patent stripe

patents stripe