CID 476838

1,1-bis[3-(1,5,9-triazacyclododec-1-yl)propyl]-5,9-diaza-1-azoniacyclododecane

Structural Information

Molecular Formula
C33H72N9
SMILES
C1CNCCCN(CCCNC1)CCC[N+]2(CCCNCCCNCCC2)CCCN3CCCNCCCNCCC3
InChI
InChI=1S/C33H72N9/c1-12-34-18-4-24-40(25-5-19-35-13-1)28-10-32-42(30-8-22-38-16-3-17-39-23-9-31-42)33-11-29-41-26-6-20-36-14-2-15-37-21-7-27-41/h34-39H,1-33H2/q+1
InChIKey
DBQQVXMYCKDGPB-UHFFFAOYSA-N
Compound name
1,1-bis[3-(1,5,9-triazacyclododec-1-yl)propyl]-5,9-diaza-1-azoniacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.59106 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.59834 224.5
[M+Na]+ 617.58028 210.8
[M-H]- 593.58378 204.5
[M+NH4]+ 612.62488 204.5
[M+K]+ 633.55422 200.4
[M+H-H2O]+ 577.58832 217.4
[M+HCOO]- 639.58926 204.6
[M+CH3COO]- 653.60491 213.1
[M+Na-2H]- 615.56573 215.6
[M]+ 594.59051 187.1
[M]- 594.59161 187.1
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.