CID 460325

Chembl421623

Structural Information

Molecular Formula
C26H50N8
SMILES
C1CNCCNCCN(CCNC1)CC2=CC(=CC=C2)CN3CCNCCCNCCNCC3
InChI
InChI=1S/C26H50N8/c1-4-25(23-33-18-14-29-8-2-6-27-10-12-31-16-20-33)22-26(5-1)24-34-19-15-30-9-3-7-28-11-13-32-17-21-34/h1,4-5,22,27-32H,2-3,6-21,23-24H2
InChIKey
JPOOKXPHZRYKEV-UHFFFAOYSA-N
Compound name
4-[[3-(1,4,7,10-tetrazacyclotridec-4-ylmethyl)phenyl]methyl]-1,4,7,10-tetrazacyclotridecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

474.41583 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.42311 209.1
[M+Na]+ 497.40505 201.7
[M-H]- 473.40855 193.6
[M+NH4]+ 492.44965 195.2
[M+K]+ 513.37899 193.4
[M+H-H2O]+ 457.41309 199.8
[M+HCOO]- 519.41403 197.1
[M+CH3COO]- 533.42968 202.9
[M+Na-2H]- 495.39050 202.1
[M]+ 474.41528 178.1
[M]- 474.41638 178.1
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.