CID 476842

1,9-bis[3-(1,5,9-triazacyclododec-1-yl)propyl]-1,5,9,13-tetrazacyclohexadecane

Structural Information

Molecular Formula
C36H78N10
SMILES
C1CNCCCN(CCCNC1)CCCN2CCCNCCCN(CCCNCCC2)CCCN3CCCNCCCNCCC3
InChI
InChI=1S/C36H78N10/c1-13-37-17-3-25-43(26-4-18-38-14-1)33-11-35-45-29-7-21-41-23-9-31-46(32-10-24-42-22-8-30-45)36-12-34-44-27-5-19-39-15-2-16-40-20-6-28-44/h37-42H,1-36H2
InChIKey
VWQZCQGBTWVRCC-UHFFFAOYSA-N
Compound name
1,9-bis[3-(1,5,9-triazacyclododec-1-yl)propyl]-1,5,9,13-tetrazacyclohexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.6411 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.64838 230.9
[M+Na]+ 673.63032 216.0
[M-H]- 649.63382 210.6
[M+NH4]+ 668.67492 206.2
[M+K]+ 689.60426 209.7
[M+H-H2O]+ 633.63836 221.1
[M+HCOO]- 695.63930 208.2
[M+CH3COO]- 709.65495 218.0
[M+Na-2H]- 671.61577 216.8
[M]+ 650.64055 193.2
[M]- 650.64165 193.2
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.