CID 460333

Chembl332197

Structural Information

Molecular Formula
C32H62N8
SMILES
C1CNCCCNCCCN(CCCNC1)CC2=CC(=CC=C2)CN3CCCNCCCNCCCNCCC3
InChI
InChI=1S/C32H62N8/c1-10-31(29-39-24-6-20-35-16-2-12-33-13-3-17-36-21-7-25-39)28-32(11-1)30-40-26-8-22-37-18-4-14-34-15-5-19-38-23-9-27-40/h1,10-11,28,33-38H,2-9,12-27,29-30H2
InChIKey
GFPSGELOQGCIOZ-UHFFFAOYSA-N
Compound name
1-[[3-(1,5,9,13-tetrazacyclohexadec-1-ylmethyl)phenyl]methyl]-1,5,9,13-tetrazacyclohexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

558.50977 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.51705 220.6
[M+Na]+ 581.49899 209.2
[M-H]- 557.50249 205.6
[M+NH4]+ 576.54359 202.7
[M+K]+ 597.47293 201.1
[M+H-H2O]+ 541.50703 210.5
[M+HCOO]- 603.50797 204.5
[M+CH3COO]- 617.52362 211.7
[M+Na-2H]- 579.48444 210.6
[M]+ 558.50922 185.3
[M]- 558.51032 185.3
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