CID 3949

Lomerizine

Structural Information

Molecular Formula
C27H30F2N2O3
SMILES
COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC
InChI
InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3
InChIKey
JQSAYKKFZOSZGJ-UHFFFAOYSA-N
Compound name
1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

129
References

5570
Patents

468.22244 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.22972 217.8
[M+Na]+ 491.21166 222.6
[M-H]- 467.21516 224.0
[M+NH4]+ 486.25626 222.1
[M+K]+ 507.18560 216.3
[M+H-H2O]+ 451.21970 202.2
[M+HCOO]- 513.22064 230.0
[M+CH3COO]- 527.23629 237.9
[M+Na-2H]- 489.19711 213.6
[M]+ 468.22189 216.0
[M]- 468.22299 216.0
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