CID 55285

Dotarizine

Structural Information

Molecular Formula
C29H34N2O2
SMILES
C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2
InChIKey
LRMJAFKKJLRDLE-UHFFFAOYSA-N
Compound name
1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

32
References

1650
Patents

442.26202 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.26930 212.4
[M+Na]+ 465.25124 226.9
[M+NH4]+ 460.29584 221.5
[M+K]+ 481.22518 217.3
[M-H]- 441.25474 224.1
[M+Na-2H]- 463.23669 223.6
[M]+ 442.26147 218.1
[M]- 442.26257 218.1
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