CID 460332

Chembl122692

Structural Information

Molecular Formula
C32H62N8
SMILES
C1CNCCCNCCCN(CCCNC1)CC2=CC=C(C=C2)CN3CCCNCCCNCCCNCCC3
InChI
InChI=1S/C32H62N8/c1-13-33-14-2-18-36-22-6-26-39(25-5-21-35-17-1)29-31-9-11-32(12-10-31)30-40-27-7-23-37-19-3-15-34-16-4-20-38-24-8-28-40/h9-12,33-38H,1-8,13-30H2
InChIKey
GKYMSSLXKANYDT-UHFFFAOYSA-N
Compound name
1-[[4-(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

3
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