CID 476843

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

Structural Information

Molecular Formula
C44H96N12
SMILES
C1CCNCCCN(CCCNCCCCNCCCN(CCCNC1)CCCN2CCCNCCCNCCC2)CCCN3CCCNCCCNCCC3
InChI
InChI=1S/C44H96N12/c1-2-18-46-26-8-34-54(42-16-44-56-39-13-31-51-23-6-24-52-32-14-40-56)36-10-28-48-20-4-3-19-47-27-9-35-53(33-7-25-45-17-1)41-15-43-55-37-11-29-49-21-5-22-50-30-12-38-55/h45-52H,1-44H2
InChIKey
HXVUMWZYRAJJKW-UHFFFAOYSA-N
Compound name
5,18-bis[3-(1,5,9-triazacyclododec-1-yl)propyl]-1,5,9,14,18,22-hexazacyclohexacosane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.7881 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.79538 232.9
[M+Na]+ 815.77732 213.7
[M-H]- 791.78082 211.6
[M+NH4]+ 810.82192 201.2
[M+K]+ 831.75126 207.3
[M+H-H2O]+ 775.78536 222.4
[M+HCOO]- 837.78630 202.4
[M+CH3COO]- 851.80195 216.3
[M+Na-2H]- 813.76277 216.9
[M]+ 792.78755 189.4
[M]- 792.78865 189.4
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.