CID 4658

P-mppi

Structural Information

Molecular Formula
C25H27IN4O2
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4=CC=C(C=C4)I
InChI
InChI=1S/C25H27IN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3
InChIKey
DHMLNZRDVQLQBB-UHFFFAOYSA-N
Compound name
4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

67
References

52
Patents

542.11786 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.12514 220.9
[M+Na]+ 565.10708 227.1
[M+NH4]+ 560.15168 222.7
[M+K]+ 581.08102 221.7
[M-H]- 541.11058 221.7
[M+Na-2H]- 563.09253 217.9
[M]+ 542.11731 220.9
[M]- 542.11841 220.9
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