CID 474139

N,n'-bis-{3-[4-(2-diethylaminoethylamino)pyrimidin-2-ylamino]propyl}-isophthalamide

Structural Information

Molecular Formula
C34H54N12O2
SMILES
CCN(CC)CCNC1=NC(=NC=C1)NCCCNC(=O)C2=CC(=CC=C2)C(=O)NCCCNC3=NC=CC(=N3)NCCN(CC)CC
InChI
InChI=1S/C34H54N12O2/c1-5-45(6-2)24-22-35-29-14-20-41-33(43-29)39-18-10-16-37-31(47)27-12-9-13-28(26-27)32(48)38-17-11-19-40-34-42-21-15-30(44-34)36-23-25-46(7-3)8-4/h9,12-15,20-21,26H,5-8,10-11,16-19,22-25H2,1-4H3,(H,37,47)(H,38,48)(H2,35,39,41,43)(H2,36,40,42,44)
InChIKey
HPLNJCGUKNOVPN-UHFFFAOYSA-N
Compound name
1-N,3-N-bis[3-[[4-[2-(diethylamino)ethylamino]pyrimidin-2-yl]amino]propyl]benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.4493 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.45658 251.3
[M+Na]+ 685.43852 246.0
[M-H]- 661.44202 256.7
[M+NH4]+ 680.48312 244.6
[M+K]+ 701.41246 243.0
[M+H-H2O]+ 645.44656 235.2
[M+HCOO]- 707.44750 272.8
[M+CH3COO]- 721.46315 298.8
[M+Na-2H]- 683.42397 255.3
[M]+ 662.44875 254.8
[M]- 662.44985 254.8
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.