CID 16130369

Benzyl n-benzyl-n-[5-[1,4,12-tris[5-[benzyl(benzyloxycarbonyl)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate

Structural Information

Molecular Formula
C91H118N8O8
SMILES
C1CN(CCCN(CCN(CCCN(C1)CCCCCN(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)CCCCCN(CC4=CC=CC=C4)C(=O)OCC5=CC=CC=C5)CCCCCN(CC6=CC=CC=C6)C(=O)OCC7=CC=CC=C7)CCCCCN(CC8=CC=CC=C8)C(=O)OCC9=CC=CC=C9
InChI
InChI=1S/C91H118N8O8/c100-88(104-76-84-48-21-5-22-49-84)96(72-80-40-13-1-14-41-80)66-33-9-29-56-92-60-37-61-93(57-30-10-34-67-97(73-81-42-15-2-16-43-81)89(101)105-77-85-50-23-6-24-51-85)63-39-65-95(59-32-12-36-69-99(75-83-46-19-4-20-47-83)91(103)107-79-87-54-27-8-28-55-87)71-70-94(64-38-62-92)58-31-11-35-68-98(74-82-44-17-3-18-45-82)90(102)106-78-86-52-25-7-26-53-86/h1-8,13-28,40-55H,9-12,29-39,56-79H2
InChIKey
UISLBJCEBOLTRU-UHFFFAOYSA-N
Compound name
benzyl N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(phenylmethoxycarbonyl)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1450.9072 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1451.9145 351.9
[M+Na]+ 1473.8964 361.4
[M-H]- 1449.8999 353.9
[M+NH4]+ 1468.9410 355.0
[M+K]+ 1489.8704 337.4
[M+H-H2O]+ 1433.9045 317.9
[M+HCOO]- 1495.9054 353.9
[M+CH3COO]- 1509.9211 354.4
[M+Na-2H]- 1471.8819 372.0
[M]+ 1450.9067 395.1
[M]- 1450.9077 395.1
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.