CID 453871

N,n'-bicyclampropane

Structural Information

Molecular Formula
C23H52N8
SMILES
C1CNCCNCCCN(CCNC1)CCCN2CCCNCCNCCCNCC2
InChI
InChI=1S/C23H52N8/c1-6-24-12-14-26-10-3-18-30(22-16-28-8-1)20-5-21-31-19-4-11-27-15-13-25-7-2-9-29-17-23-31/h24-29H,1-23H2
InChIKey
SCMFKRCYKTYWIW-UHFFFAOYSA-N
Compound name
1-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

102
Patents

440.4315 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.43878 205.7
[M+Na]+ 463.42072 197.1
[M-H]- 439.42422 187.4
[M+NH4]+ 458.46532 193.1
[M+K]+ 479.39466 190.6
[M+H-H2O]+ 423.42876 197.0
[M+HCOO]- 485.42970 192.7
[M+CH3COO]- 499.44535 199.1
[M+Na-2H]- 461.40617 197.8
[M]+ 440.43095 173.7
[M]- 440.43205 173.7
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