CID 455453

Chembl267085

Structural Information

Molecular Formula
C28H46N4
SMILES
C1CCN(CC1)C2CCN(CC2)CC3=CC(=CC=C3)CN4CCC(CC4)N5CCCCC5
InChI
InChI=1S/C28H46N4/c1-3-14-31(15-4-1)27-10-18-29(19-11-27)23-25-8-7-9-26(22-25)24-30-20-12-28(13-21-30)32-16-5-2-6-17-32/h7-9,22,27-28H,1-6,10-21,23-24H2
InChIKey
RRRHINBVIYSRQH-UHFFFAOYSA-N
Compound name
4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.37225 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.37953 217.3
[M+Na]+ 461.36147 211.6
[M-H]- 437.36497 221.3
[M+NH4]+ 456.40607 218.0
[M+K]+ 477.33541 203.8
[M+H-H2O]+ 421.36951 199.7
[M+HCOO]- 483.37045 217.3
[M+CH3COO]- 497.38610 217.7
[M+Na-2H]- 459.34692 209.6
[M]+ 438.37170 198.4
[M]- 438.37280 198.4
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

No patent data available for this compound.