CID 472680

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

Structural Information

Molecular Formula
C59H86N8O8
SMILES
C1CN(CCCN(CCN(CCCN(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/C59H86N8O8/c68-56(72-48-52-24-5-1-6-25-52)60-32-13-17-36-64-40-21-41-65(37-18-14-33-61-57(69)73-49-53-26-7-2-8-27-53)43-23-45-67(39-20-16-35-63-59(71)75-51-55-30-11-4-12-31-55)47-46-66(44-22-42-64)38-19-15-34-62-58(70)74-50-54-28-9-3-10-29-54/h1-12,24-31H,13-23,32-51H2,(H,60,68)(H,61,69)(H,62,70)(H,63,71)
InChIKey
GSSRDRSYQCQQSW-UHFFFAOYSA-N
Compound name
benzyl N-[4-[1,4,12-tris[4-(phenylmethoxycarbonylamino)butyl]-1,4,8,12-tetrazacyclopentadec-8-yl]butyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1034.6569 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.6642 331.4
[M+Na]+ 1057.6461 336.3
[M-H]- 1033.6496 325.0
[M+NH4]+ 1052.6907 330.4
[M+K]+ 1073.6201 315.6
[M+H-H2O]+ 1017.6542 297.3
[M+HCOO]- 1079.6551 330.0
[M+CH3COO]- 1093.6708 327.8
[M+Na-2H]- 1055.6316 345.0
[M]+ 1034.6564 355.4
[M]- 1034.6574 355.4
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.