CID 460361

Chembl122501

Structural Information

Molecular Formula
C32H62N8
SMILES
C1CNCCNCCCN(CCNC1)CCCC2=CC=C(C=C2)CCCN3CCCNCCNCCCNCC3
InChI
InChI=1S/C32H62N8/c1(25-39-27-5-17-35-21-19-33-13-3-15-37-23-29-39)7-31-9-11-32(12-10-31)8-2-26-40-28-6-18-36-22-20-34-14-4-16-38-24-30-40/h9-12,33-38H,1-8,13-30H2
InChIKey
JKTXFQHMBUKJDE-UHFFFAOYSA-N
Compound name
1-[3-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl]phenyl]propyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

558.50977 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.51705 224.4
[M+Na]+ 581.49899 213.9
[M-H]- 557.50249 208.4
[M+NH4]+ 576.54359 207.0
[M+K]+ 597.47293 205.0
[M+H-H2O]+ 541.50703 214.2
[M+HCOO]- 603.50797 209.9
[M+CH3COO]- 617.52362 215.8
[M+Na-2H]- 579.48444 215.0
[M]+ 558.50922 193.1
[M]- 558.51032 193.1
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.