CID 11176466

1,8-dibenzyl-1,4,8,11-tetraazacyclotetradecane

Structural Information

Molecular Formula
C24H36N4
SMILES
C1CNCCN(CCCNCCN(C1)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C24H36N4/c1-3-9-23(10-4-1)21-27-17-7-13-26-16-20-28(18-8-14-25-15-19-27)22-24-11-5-2-6-12-24/h1-6,9-12,25-26H,7-8,13-22H2
InChIKey
QWGFFCRTIFBAFJ-UHFFFAOYSA-N
Compound name
1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

380.294 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.30128 192.2
[M+Na]+ 403.28322 190.8
[M-H]- 379.28672 189.1
[M+NH4]+ 398.32782 192.4
[M+K]+ 419.25716 183.6
[M+H-H2O]+ 363.29126 182.0
[M+HCOO]- 425.29220 197.8
[M+CH3COO]- 439.30785 194.5
[M+Na-2H]- 401.26867 191.2
[M]+ 380.29345 175.5
[M]- 380.29455 175.5
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