CID 476833

Chembl1952043

Structural Information

Molecular Formula
C21H46N6
SMILES
C1CNCCCN(CCCNC1)CCCN2CCCNCCCNCCC2
InChI
InChI=1S/C21H46N6/c1-8-22-12-3-16-26(17-4-13-23-9-1)20-7-21-27-18-5-14-24-10-2-11-25-15-6-19-27/h22-25H,1-21H2
InChIKey
FDDFUCIQHOEJRX-UHFFFAOYSA-N
Compound name
1-[3-(1,5,9-triazacyclododec-1-yl)propyl]-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

382.3784 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.38568 194.2
[M+Na]+ 405.36762 187.7
[M-H]- 381.37112 179.4
[M+NH4]+ 400.41222 187.9
[M+K]+ 421.34156 182.8
[M+H-H2O]+ 365.37566 186.5
[M+HCOO]- 427.37660 188.4
[M+CH3COO]- 441.39225 191.2
[M+Na-2H]- 403.35307 188.0
[M]+ 382.37785 167.4
[M]- 382.37895 167.4
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

No patent data available for this compound.