CID 16130368

Benzyl n-benzyl-n-[5-[4,8,11-tris[5-[benzyl(benzyloxycarbonyl)amino]pentyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentyl]carbamate

Structural Information

Molecular Formula
C90H116N8O8
SMILES
C1CN(CCN(CCCN(CCN(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/C90H116N8O8/c99-87(103-75-83-47-21-5-22-48-83)95(71-79-39-13-1-14-40-79)63-33-9-29-55-91-59-37-60-93(57-31-11-35-65-97(73-81-43-17-3-18-44-81)89(101)105-77-85-51-25-7-26-52-85)69-70-94(58-32-12-36-66-98(74-82-45-19-4-20-46-82)90(102)106-78-86-53-27-8-28-54-86)62-38-61-92(68-67-91)56-30-10-34-64-96(72-80-41-15-2-16-42-80)88(100)104-76-84-49-23-6-24-50-84/h1-8,13-28,39-54H,9-12,29-38,55-78H2
InChIKey
XQNAQSPQSCBRAT-UHFFFAOYSA-N
Compound name
benzyl N-benzyl-N-[5-[4,8,11-tris[5-[benzyl(phenylmethoxycarbonyl)amino]pentyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1436.8916 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1437.8989 351.5
[M+Na]+ 1459.8808 361.1
[M-H]- 1435.8843 353.5
[M+NH4]+ 1454.9254 354.7
[M+K]+ 1475.8548 337.0
[M+H-H2O]+ 1419.8889 317.8
[M+HCOO]- 1481.8898 353.6
[M+CH3COO]- 1495.9055 354.1
[M+Na-2H]- 1457.8663 371.6
[M]+ 1436.8911 395.0
[M]- 1436.8921 395.0
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.