CID 454260

Chembl127188

Structural Information

Molecular Formula
C26H58N8
SMILES
C1CNCCNCCCN(CCNC1)CCCCCCN2CCCNCCNCCCNCC2
InChI
InChI=1S/C26H58N8/c1(3-21-33-23-7-13-29-17-15-27-9-5-11-31-19-25-33)2-4-22-34-24-8-14-30-18-16-28-10-6-12-32-20-26-34/h27-32H,1-26H2
InChIKey
IMAJFVRCEJIPKX-UHFFFAOYSA-N
Compound name
1-[6-(1,4,8,11-tetrazacyclotetradec-1-yl)hexyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

482.47845 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.48573 214.3
[M+Na]+ 505.46767 204.4
[M-H]- 481.47117 195.6
[M+NH4]+ 500.51227 200.2
[M+K]+ 521.44161 197.5
[M+H-H2O]+ 465.47571 205.2
[M+HCOO]- 527.47665 200.4
[M+CH3COO]- 541.49230 206.7
[M+Na-2H]- 503.45312 205.4
[M]+ 482.47790 183.2
[M]- 482.47900 183.2
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