CID 393883

Bis-cbz-cyclen

Structural Information

Molecular Formula
C24H32N4O4
SMILES
C1CN(CCNCCN(CCN1)C(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C24H32N4O4/c29-23(31-19-21-7-3-1-4-8-21)27-15-11-25-13-17-28(18-14-26-12-16-27)24(30)32-20-22-9-5-2-6-10-22/h1-10,25-26H,11-20H2
InChIKey
XLXMYMNBHSMTEB-UHFFFAOYSA-N
Compound name
dibenzyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

440.24237 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.24965 202.3
[M+Na]+ 463.23159 201.0
[M-H]- 439.23509 199.5
[M+NH4]+ 458.27619 200.0
[M+K]+ 479.20553 196.4
[M+H-H2O]+ 423.23963 192.4
[M+HCOO]- 485.24057 208.2
[M+CH3COO]- 499.25622 214.6
[M+Na-2H]- 461.21704 200.2
[M]+ 440.24182 190.7
[M]- 440.24292 190.7
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