CID 474141

N,n'-bis-{6-[4-(2-diethylaminoethylamino)pyrimidin-2-ylamino]hexyl}-terephthalamide

Structural Information

Molecular Formula
C40H66N12O2
SMILES
CCN(CC)CCNC1=NC(=NC=C1)NCCCCCCNC(=O)C2=CC=C(C=C2)C(=O)NCCCCCCNC3=NC=CC(=N3)NCCN(CC)CC
InChI
InChI=1S/C40H66N12O2/c1-5-51(6-2)31-29-41-35-21-27-47-39(49-35)45-25-15-11-9-13-23-43-37(53)33-17-19-34(20-18-33)38(54)44-24-14-10-12-16-26-46-40-48-28-22-36(50-40)42-30-32-52(7-3)8-4/h17-22,27-28H,5-16,23-26,29-32H2,1-4H3,(H,43,53)(H,44,54)(H2,41,45,47,49)(H2,42,46,48,50)
InChIKey
LSUJZYGNNCMVCG-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[6-[[4-[2-(diethylamino)ethylamino]pyrimidin-2-yl]amino]hexyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.54315 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.55043 271.2
[M+Na]+ 769.53237 263.2
[M-H]- 745.53587 275.3
[M+NH4]+ 764.57697 261.1
[M+K]+ 785.50631 259.5
[M+H-H2O]+ 729.54041 254.1
[M+HCOO]- 791.54135 290.7
[M+CH3COO]- 805.55700 314.3
[M+Na-2H]- 767.51782 273.0
[M]+ 746.54260 276.4
[M]- 746.54370 276.4
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.