CID 470783

Ips29

Structural Information

Molecular Formula
C22H50N8
SMILES
C1CNCCNCC(CNCCNC1)CCC2CNCCNCCCNCCNC2
InChI
InChI=1S/C22H50N8/c1-5-23-9-13-27-17-21(18-28-14-10-24-6-1)3-4-22-19-29-15-11-25-7-2-8-26-12-16-30-20-22/h21-30H,1-20H2
InChIKey
FBETVROKUQVQMC-UHFFFAOYSA-N
Compound name
6-[2-(1,4,8,11-tetrazacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.41583 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.42311 203.6
[M+Na]+ 449.40505 194.8
[M-H]- 425.40855 183.4
[M+NH4]+ 444.44965 190.5
[M+K]+ 465.37899 187.2
[M+H-H2O]+ 409.41309 195.8
[M+HCOO]- 471.41403 188.3
[M+CH3COO]- 485.42968 196.3
[M+Na-2H]- 447.39050 195.4
[M]+ 426.41528 168.4
[M]- 426.41638 168.4
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.