CID 472669

Schembl29529291

Structural Information

Molecular Formula
C54H76N8O8
SMILES
C1CN(CCN(CCCN(CCN(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/C54H76N8O8/c63-51(67-43-47-19-5-1-6-20-47)55-27-13-31-59-35-17-36-61(33-15-29-57-53(65)69-45-49-23-9-3-10-24-49)41-42-62(34-16-30-58-54(66)70-46-50-25-11-4-12-26-50)38-18-37-60(40-39-59)32-14-28-56-52(64)68-44-48-21-7-2-8-22-48/h1-12,19-26H,13-18,27-46H2,(H,55,63)(H,56,64)(H,57,65)(H,58,66)
InChIKey
CPCZORIZPYGXSA-UHFFFAOYSA-N
Compound name
benzyl N-[3-[4,8,11-tris[3-(phenylmethoxycarbonylamino)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

964.5786 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.58588 319.6
[M+Na]+ 987.56782 324.6
[M-H]- 963.57132 313.2
[M+NH4]+ 982.61242 318.8
[M+K]+ 1003.5418 304.4
[M+H-H2O]+ 947.57586 286.3
[M+HCOO]- 1009.5768 318.6
[M+CH3COO]- 1023.5925 317.3
[M+Na-2H]- 985.55327 332.9
[M]+ 964.57805 343.8
[M]- 964.57915 343.8
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

patents stripe