CID 15940300

Schembl21211528

Structural Information

Molecular Formula
C32H32N6
SMILES
C1=CC=NC(=C1)CN(CC2=CC=C(C=C2)CN(CC3=CC=CC=N3)CC4=CC=CC=N4)CC5=CC=CC=N5
InChI
InChI=1S/C32H32N6/c1-5-17-33-29(9-1)23-37(24-30-10-2-6-18-34-30)21-27-13-15-28(16-14-27)22-38(25-31-11-3-7-19-35-31)26-32-12-4-8-20-36-32/h1-20H,21-26H2
InChIKey
SXXDUNADHMSKPS-UHFFFAOYSA-N
Compound name
1-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

500.26886 Da
Monoisotopic Mass

3.4
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

patents stripe