CID 460347

Schembl674057

Structural Information

Molecular Formula
C28H53BrN8
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC(=C(C=C2)CN3CCCNCCNCCCNCC3)Br
InChI
InChI=1S/C28H53BrN8/c29-28-23-26(24-36-19-3-11-32-15-13-30-7-1-9-34-17-21-36)5-6-27(28)25-37-20-4-12-33-16-14-31-8-2-10-35-18-22-37/h5-6,23,30-35H,1-4,7-22,24-25H2
InChIKey
CGBPRRHXVCXIKY-UHFFFAOYSA-N
Compound name
1-[[2-bromo-4-(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

127
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

patents stripe