CID 460355

Chembl340159

Structural Information

Molecular Formula
C28H53BrN8
SMILES
C1CNCCNCCCN(CCNC1)CC2=C(C(=CC=C2)CN3CCCNCCNCCCNCC3)Br
InChI
InChI=1S/C28H53BrN8/c29-28-26(24-36-20-4-12-32-16-14-30-8-2-10-34-18-22-36)6-1-7-27(28)25-37-21-5-13-33-17-15-31-9-3-11-35-19-23-37/h1,6-7,30-35H,2-5,8-25H2
InChIKey
JEHQYMLZRFQEAN-UHFFFAOYSA-N
Compound name
1-[[2-bromo-3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

580.35767 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.36495 217.8
[M+Na]+ 603.34689 212.7
[M-H]- 579.35039 206.5
[M+NH4]+ 598.39149 205.5
[M+K]+ 619.32083 198.7
[M+H-H2O]+ 563.35493 217.1
[M+HCOO]- 625.35587 204.8
[M+CH3COO]- 639.37152 213.2
[M+Na-2H]- 601.33234 210.9
[M]+ 580.35712 205.4
[M]- 580.35822 205.4
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.