CID 11121723

1,7-dibenzyl-1,4,7,10-tetraazacyclododecane

Structural Information

Molecular Formula
C22H32N4
SMILES
C1CN(CCNCCN(CCN1)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C22H32N4/c1-3-7-21(8-4-1)19-25-15-11-23-13-17-26(18-14-24-12-16-25)20-22-9-5-2-6-10-22/h1-10,23-24H,11-20H2
InChIKey
CLXIHHGLHPVIIQ-UHFFFAOYSA-N
Compound name
1,7-dibenzyl-1,4,7,10-tetrazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

352.2627 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.26998 185.2
[M+Na]+ 375.25192 185.2
[M-H]- 351.25542 182.0
[M+NH4]+ 370.29652 186.9
[M+K]+ 391.22586 178.3
[M+H-H2O]+ 335.25996 175.4
[M+HCOO]- 397.26090 192.5
[M+CH3COO]- 411.27655 188.7
[M+Na-2H]- 373.23737 185.5
[M]+ 352.26215 170.3
[M]- 352.26325 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe