CID 512242

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

Structural Information

Molecular Formula
C37H66N4O2
SMILES
CCCCCCCCCCCCOC[N+]1=CC=CC(=C1)NCNC2=C[N+](=CC=C2)COCCCCCCCCCCCC
InChI
InChI=1S/C37H66N4O2/c1-3-5-7-9-11-13-15-17-19-21-29-42-34-40-27-23-25-36(31-40)38-33-39-37-26-24-28-41(32-37)35-43-30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-32,38-39H,3-22,29-30,33-35H2,1-2H3/q+2
InChIKey
NDLLCIMHEDQRPL-UHFFFAOYSA-N
Compound name
N,N'-bis[1-(dodecoxymethyl)pyridin-1-ium-3-yl]methanediamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.51855 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.52583 263.8
[M+Na]+ 621.50777 259.2
[M-H]- 597.51127 263.5
[M+NH4]+ 616.55237 262.3
[M+K]+ 637.48171 240.1
[M+H-H2O]+ 581.51581 254.2
[M+HCOO]- 643.51675 278.7
[M+CH3COO]- 657.53240 257.1
[M+Na-2H]- 619.49322 264.6
[M]+ 598.51800 270.9
[M]- 598.51910 270.9
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.