CID 393891

Nsc696851

Structural Information

Molecular Formula
C38H54N6O6
SMILES
C1CCN(CC1)C(=O)CN2CCN(CCN(CCN(CC2)C(=O)OCC3=CC=CC=C3)CC(=O)N4CCCCC4)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C38H54N6O6/c45-35(41-17-9-3-10-18-41)29-39-21-25-43(37(47)49-31-33-13-5-1-6-14-33)26-22-40(30-36(46)42-19-11-4-12-20-42)24-28-44(27-23-39)38(48)50-32-34-15-7-2-8-16-34/h1-2,5-8,13-16H,3-4,9-12,17-32H2
InChIKey
ATBIKWDPTMANRY-UHFFFAOYSA-N
Compound name
dibenzyl 4,10-bis(2-oxo-2-piperidin-1-ylethyl)-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.41046 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.41774 251.3
[M+Na]+ 713.39968 241.9
[M-H]- 689.40318 251.1
[M+NH4]+ 708.44428 235.6
[M+K]+ 729.37362 238.2
[M+H-H2O]+ 673.40772 236.3
[M+HCOO]- 735.40866 245.2
[M+CH3COO]- 749.42431 263.8
[M+Na-2H]- 711.38513 240.6
[M]+ 690.40991 235.8
[M]- 690.41101 235.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.