CID 218833

2,2'-(dithiobis(ethyleneiminohexamethyleneoxy))bis(5-chloropyridine) dihydrochloride

Structural Information

Molecular Formula
C26H40Cl2N4O2S2
SMILES
C1=CC(=NC=C1Cl)OCCCCCCNCCSSCCNCCCCCCOC2=NC=C(C=C2)Cl
InChI
InChI=1S/C26H40Cl2N4O2S2/c27-23-9-11-25(31-21-23)33-17-7-3-1-5-13-29-15-19-35-36-20-16-30-14-6-2-4-8-18-34-26-12-10-24(28)22-32-26/h9-12,21-22,29-30H,1-8,13-20H2
InChIKey
GEGBHRJGHNZGFS-UHFFFAOYSA-N
Compound name
6-(5-chloropyridin-2-yl)oxy-N-[2-[2-[6-(5-chloropyridin-2-yl)oxyhexylamino]ethyldisulfanyl]ethyl]hexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.19696 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.20424 221.8
[M+Na]+ 597.18618 223.6
[M-H]- 573.18968 222.4
[M+NH4]+ 592.23078 224.9
[M+K]+ 613.16012 213.4
[M+H-H2O]+ 557.19422 212.1
[M+HCOO]- 619.19516 222.4
[M+CH3COO]- 633.21081 251.8
[M+Na-2H]- 595.17163 220.3
[M]+ 574.19641 233.3
[M]- 574.19751 233.3
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.