CID 512241

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

Structural Information

Molecular Formula
C35H62N4O2
SMILES
CCCCCCCCCCCOC[N+]1=CC=CC(=C1)NCNC2=C[N+](=CC=C2)COCCCCCCCCCCC
InChI
InChI=1S/C35H62N4O2/c1-3-5-7-9-11-13-15-17-19-27-40-32-38-25-21-23-34(29-38)36-31-37-35-24-22-26-39(30-35)33-41-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-30,36-37H,3-20,27-28,31-33H2,1-2H3/q+2
InChIKey
FBPIDCPSHAWWGU-UHFFFAOYSA-N
Compound name
N,N'-bis[1-(undecoxymethyl)pyridin-1-ium-3-yl]methanediamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.4873 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.49458 255.7
[M+Na]+ 593.47652 251.9
[M-H]- 569.48002 255.7
[M+NH4]+ 588.52112 255.3
[M+K]+ 609.45046 233.3
[M+H-H2O]+ 553.48456 246.5
[M+HCOO]- 615.48550 271.3
[M+CH3COO]- 629.50115 251.5
[M+Na-2H]- 591.46197 257.4
[M]+ 570.48675 262.1
[M]- 570.48785 262.1
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.