CID 471518

Chembl309627

Structural Information

Molecular Formula
C25H52N8O2
SMILES
C1CNCCNCCCN(CCNC1)C(=O)CCCC(=O)N2CCCNCCNCCCNCC2
InChI
InChI=1S/C25H52N8O2/c34-24(32-20-4-12-28-16-14-26-8-2-10-30-18-22-32)6-1-7-25(35)33-21-5-13-29-17-15-27-9-3-11-31-19-23-33/h26-31H,1-23H2
InChIKey
SQFVERAZRGKDRW-UHFFFAOYSA-N
Compound name
1,5-bis(1,4,8,11-tetrazacyclotetradec-1-yl)pentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.42133 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.42861 214.8
[M+Na]+ 519.41055 205.3
[M-H]- 495.41405 196.9
[M+NH4]+ 514.45515 199.9
[M+K]+ 535.38449 199.7
[M+H-H2O]+ 479.41859 206.9
[M+HCOO]- 541.41953 200.2
[M+CH3COO]- 555.43518 207.4
[M+Na-2H]- 517.39600 204.9
[M]+ 496.42078 183.6
[M]- 496.42188 183.6
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.