CID 512240

N,n'-bis[1-(decoxymethyl)pyridin-1-ium-3-yl]methanediamine

Structural Information

Molecular Formula
C33H58N4O2
SMILES
CCCCCCCCCCOC[N+]1=CC=CC(=C1)NCNC2=C[N+](=CC=C2)COCCCCCCCCCC
InChI
InChI=1S/C33H58N4O2/c1-3-5-7-9-11-13-15-17-25-38-30-36-23-19-21-32(27-36)34-29-35-33-22-20-24-37(28-33)31-39-26-18-16-14-12-10-8-6-4-2/h19-24,27-28,34-35H,3-18,25-26,29-31H2,1-2H3/q+2
InChIKey
FFHJXBARUFOUBL-UHFFFAOYSA-N
Compound name
N,N'-bis[1-(decoxymethyl)pyridin-1-ium-3-yl]methanediamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.456 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.46328 247.4
[M+Na]+ 565.44522 244.6
[M-H]- 541.44872 247.9
[M+NH4]+ 560.48982 248.2
[M+K]+ 581.41916 226.3
[M+H-H2O]+ 525.45326 238.6
[M+HCOO]- 587.45420 263.7
[M+CH3COO]- 601.46985 245.9
[M+Na-2H]- 563.43067 250.1
[M]+ 542.45545 253.2
[M]- 542.45655 253.2
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.