CID 3064785

Piperidinium, 1,1'-(m-phenylenebis(oxy(2-hydroxytrimethylene)))bis(1-benzyl-, dichloride

Structural Information

Molecular Formula
C36H50N2O4
SMILES
C1CC[N+](CC1)(CC2=CC=CC=C2)CC(COC3=CC(=CC=C3)OCC(C[N+]4(CCCCC4)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C36H50N2O4/c39-33(27-37(20-9-3-10-21-37)25-31-14-5-1-6-15-31)29-41-35-18-13-19-36(24-35)42-30-34(40)28-38(22-11-4-12-23-38)26-32-16-7-2-8-17-32/h1-2,5-8,13-19,24,33-34,39-40H,3-4,9-12,20-23,25-30H2/q+2
InChIKey
FHPZGHIEWULIHS-UHFFFAOYSA-N
Compound name
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.3771 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.38438 251.6
[M+Na]+ 597.36632 245.1
[M-H]- 573.36982 256.9
[M+NH4]+ 592.41092 251.1
[M+K]+ 613.34026 227.9
[M+H-H2O]+ 557.37436 240.2
[M+HCOO]- 619.37530 254.5
[M+CH3COO]- 633.39095 233.6
[M+Na-2H]- 595.35177 251.2
[M]+ 574.37655 240.2
[M]- 574.37765 240.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.