CID 472678

Benzyl n-[3-[1,4,12-tris[3-(benzyloxycarbonylamino)propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamate

Structural Information

Molecular Formula
C55H78N8O8
SMILES
C1CN(CCCN(CCN(CCCN(C1)CCCNC(=O)OCC2=CC=CC=C2)CCCNC(=O)OCC3=CC=CC=C3)CCCNC(=O)OCC4=CC=CC=C4)CCCNC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C55H78N8O8/c64-52(68-44-48-20-5-1-6-21-48)56-28-13-32-60-36-17-37-61(33-14-29-57-53(65)69-45-49-22-7-2-8-23-49)39-19-41-63(35-16-31-59-55(67)71-47-51-26-11-4-12-27-51)43-42-62(40-18-38-60)34-15-30-58-54(66)70-46-50-24-9-3-10-25-50/h1-12,20-27H,13-19,28-47H2,(H,56,64)(H,57,65)(H,58,66)(H,59,67)
InChIKey
NDXXZSRPXXTMEQ-UHFFFAOYSA-N
Compound name
benzyl N-[3-[1,4,12-tris[3-(phenylmethoxycarbonylamino)propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

978.59424 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.60152 321.2
[M+Na]+ 1001.5835 326.1
[M-H]- 977.58696 314.8
[M+NH4]+ 996.62806 320.3
[M+K]+ 1017.5574 305.9
[M+H-H2O]+ 961.59150 287.3
[M+HCOO]- 1023.5924 320.1
[M+CH3COO]- 1037.6081 318.7
[M+Na-2H]- 999.56891 334.5
[M]+ 978.59369 345.2
[M]- 978.59479 345.2
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.