CID 472671

Benzyl n-[4-[4,8,11-tris[4-(benzyloxycarbonylamino)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]butyl]carbamate

Structural Information

Molecular Formula
C58H84N8O8
SMILES
C1CN(CCN(CCCN(CCN(C1)CCCCNC(=O)OCC2=CC=CC=C2)CCCCNC(=O)OCC3=CC=CC=C3)CCCCNC(=O)OCC4=CC=CC=C4)CCCCNC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C58H84N8O8/c67-55(71-47-51-23-5-1-6-24-51)59-31-13-17-35-63-39-21-40-65(37-19-15-33-61-57(69)73-49-53-27-9-3-10-28-53)45-46-66(38-20-16-34-62-58(70)74-50-54-29-11-4-12-30-54)42-22-41-64(44-43-63)36-18-14-32-60-56(68)72-48-52-25-7-2-8-26-52/h1-12,23-30H,13-22,31-50H2,(H,59,67)(H,60,68)(H,61,69)(H,62,70)
InChIKey
JGGZUDJVPAXRFW-UHFFFAOYSA-N
Compound name
benzyl N-[4-[4,8,11-tris[4-(phenylmethoxycarbonylamino)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]butyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1020.64124 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.6485 329.9
[M+Na]+ 1043.6305 334.9
[M-H]- 1019.6340 323.5
[M+NH4]+ 1038.6751 329.0
[M+K]+ 1059.6044 314.2
[M+H-H2O]+ 1003.6385 296.3
[M+HCOO]- 1065.6394 328.6
[M+CH3COO]- 1079.6551 326.5
[M+Na-2H]- 1041.6159 343.5
[M]+ 1020.6407 354.1
[M]- 1020.6418 354.1
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.