CID 453870

N,n'bicyclamethane

Structural Information

Molecular Formula
C22H50N8
SMILES
C1CNCCNCCCN(CCNC1)CCN2CCCNCCNCCCNCC2
InChI
InChI=1S/C22H50N8/c1-5-23-11-13-25-9-3-17-29(19-15-27-7-1)21-22-30-18-4-10-26-14-12-24-6-2-8-28-16-20-30/h23-28H,1-22H2
InChIKey
GVPVISVGQUQSSG-UHFFFAOYSA-N
Compound name
1-[2-(1,4,8,11-tetrazacyclotetradec-1-yl)ethyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

110
Patents

426.41583 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.42311 202.8
[M+Na]+ 449.40505 194.6
[M-H]- 425.40855 184.7
[M+NH4]+ 444.44965 190.8
[M+K]+ 465.37899 188.3
[M+H-H2O]+ 409.41309 194.2
[M+HCOO]- 471.41403 190.0
[M+CH3COO]- 485.42968 196.5
[M+Na-2H]- 447.39050 195.2
[M]+ 426.41528 170.4
[M]- 426.41638 170.4
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

patents stripe