CID 476844

5,18-bis[3-(1,5,9,13,17-pentazacyclohenicos-9-yl)propyl]-1,5,9,14,18,22-hexazacyclohexacosane

Structural Information

Molecular Formula
C58H128N16
SMILES
C1CCNCCCNCCCN(CCCNCCCNC1)CCCN2CCCNCCCCNCCCN(CCCNCCCCNCCC2)CCCN3CCCNCCCNCCCCNCCCNCCC3
InChI
InChI=1S/C58H128N16/c1-2-24-60-32-10-36-68-44-18-52-73(51-17-43-67-35-9-31-59-23-1)57-21-55-71-47-13-39-63-27-5-7-29-65-41-15-49-72(50-16-42-66-30-8-6-28-64-40-14-48-71)56-22-58-74-53-19-45-69-37-11-33-61-25-3-4-26-62-34-12-38-70-46-20-54-74/h59-70H,1-58H2
InChIKey
XXLMJSCQYYJEAJ-UHFFFAOYSA-N
Compound name
5,18-bis[3-(1,5,9,13,17-pentazacyclohenicos-9-yl)propyl]-1,5,9,14,18,22-hexazacyclohexacosane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1049.0508 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.0581 306.3
[M+Na]+ 1072.0400 306.1
[M-H]- 1048.0435 282.8
[M+NH4]+ 1067.0846 296.5
[M+K]+ 1088.0140 280.4
[M+H-H2O]+ 1032.0481 261.1
[M+HCOO]- 1094.0490 296.7
[M+CH3COO]- 1108.0647 298.2
[M+Na-2H]- 1070.0255 287.5
[M]+ 1049.0503 296.6
[M]- 1049.0513 296.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.