CID 11649024

1,4-benzenedimethanamine, n,n,n',n'-tetrakis(3-pyridinylmethyl)-

Structural Information

Molecular Formula
C32H32N6
SMILES
C1=CC(=CN=C1)CN(CC2=CC=C(C=C2)CN(CC3=CN=CC=C3)CC4=CN=CC=C4)CC5=CN=CC=C5
InChI
InChI=1S/C32H32N6/c1-5-29(17-33-13-1)23-37(24-30-6-2-14-34-18-30)21-27-9-11-28(12-10-27)22-38(25-31-7-3-15-35-19-31)26-32-8-4-16-36-20-32/h1-20H,21-26H2
InChIKey
UWKDBLSGEMQDJB-UHFFFAOYSA-N
Compound name
1-[4-[[bis(pyridin-3-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-3-ylmethyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.26886 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.27614 221.9
[M+Na]+ 523.25808 222.9
[M-H]- 499.26158 231.6
[M+NH4]+ 518.30268 220.8
[M+K]+ 539.23202 214.1
[M+H-H2O]+ 483.26612 204.0
[M+HCOO]- 545.26706 239.8
[M+CH3COO]- 559.28271 226.3
[M+Na-2H]- 521.24353 227.7
[M]+ 500.26831 220.9
[M]- 500.26941 220.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.