CID 428363

1,4,7,10-tetrabenzyl-1,4,7,10-tetraazacyclododecane

Structural Information

Molecular Formula
C36H44N4
SMILES
C1CN(CCN(CCN(CCN1CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C36H44N4/c1-5-13-33(14-6-1)29-37-21-23-38(30-34-15-7-2-8-16-34)25-27-40(32-36-19-11-4-12-20-36)28-26-39(24-22-37)31-35-17-9-3-10-18-35/h1-20H,21-32H2
InChIKey
VXOJKUWHCFFUCO-UHFFFAOYSA-N
Compound name
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

532.35657 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.36385 230.0
[M+Na]+ 555.34579 228.3
[M-H]- 531.34929 233.6
[M+NH4]+ 550.39039 224.3
[M+K]+ 571.31973 218.8
[M+H-H2O]+ 515.35383 215.0
[M+HCOO]- 577.35477 236.8
[M+CH3COO]- 591.37042 230.5
[M+Na-2H]- 553.33124 226.6
[M]+ 532.35602 217.4
[M]- 532.35712 217.4
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