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 210.9
[M+Na]+ 565.10708 206.3
[M-H]- 541.11058 211.0
[M+NH4]+ 560.15168 210.5
[M+K]+ 581.08102 206.6
[M+H-H2O]+ 525.11512 192.9
[M+HCOO]- 587.11606 221.1
[M+CH3COO]- 601.13171 212.8
[M+Na-2H]- 563.09253 200.5
[M]+ 542.11731 205.4
[M]- 542.11841 205.4
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