CID 471491

Chembl81783

Structural Information

Molecular Formula
C28H50N8O2
SMILES
C1CNCCNCCCN(CCNC1)C(=O)C2=CC=C(C=C2)C(=O)N3CCCNCCNCCCNCC3
InChI
InChI=1S/C28H50N8O2/c37-27(35-21-3-13-31-17-15-29-9-1-11-33-19-23-35)25-5-7-26(8-6-25)28(38)36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-24H2
InChIKey
ZQBOYIMVWAOTSR-UHFFFAOYSA-N
Compound name
[4-(1,4,8,11-tetrazacyclotetradecane-1-carbonyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

530.4057 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.41298 216.1
[M+Na]+ 553.39492 207.2
[M-H]- 529.39842 201.5
[M+NH4]+ 548.43952 199.5
[M+K]+ 569.36886 200.4
[M+H-H2O]+ 513.40296 207.6
[M+HCOO]- 575.40390 201.8
[M+CH3COO]- 589.41955 208.8
[M+Na-2H]- 551.38037 206.9
[M]+ 530.40515 184.0
[M]- 530.40625 184.0
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

No patent data available for this compound.