CID 208917

Elopiprazole

Structural Information

Molecular Formula
C23H22FN3O
SMILES
C1CN(CCN1CC2=CC=C(N2)C3=CC=C(C=C3)F)C4=CC=CC5=C4OC=C5
InChI
InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2
InChIKey
PGNHBJGIQAEIHD-UHFFFAOYSA-N
Compound name
1-(1-benzofuran-7-yl)-4-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

104
Patents

375.17468 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.18196 188.1
[M+Na]+ 398.16390 195.8
[M-H]- 374.16740 196.1
[M+NH4]+ 393.20850 197.9
[M+K]+ 414.13784 188.5
[M+H-H2O]+ 358.17194 176.4
[M+HCOO]- 420.17288 203.1
[M+CH3COO]- 434.18853 197.0
[M+Na-2H]- 396.14935 186.7
[M]+ 375.17413 184.9
[M]- 375.17523 184.9
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