CID 474144

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

Structural Information

Molecular Formula
C22H26N8O2
SMILES
C1=CC(=CC(=C1)C(=O)NCCCNC2=NC=CC=N2)C(=O)NCCCNC3=NC=CC=N3
InChI
InChI=1S/C22H26N8O2/c31-19(23-8-2-10-25-21-27-12-4-13-28-21)17-6-1-7-18(16-17)20(32)24-9-3-11-26-22-29-14-5-15-30-22/h1,4-7,12-16H,2-3,8-11H2,(H,23,31)(H,24,32)(H,25,27,28)(H,26,29,30)
InChIKey
XVKZFKYTRZAIIL-UHFFFAOYSA-N
Compound name
1-N,3-N-bis[3-(pyrimidin-2-ylamino)propyl]benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.21786 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.22514 198.2
[M+Na]+ 457.20708 199.7
[M-H]- 433.21058 201.7
[M+NH4]+ 452.25168 199.8
[M+K]+ 473.18102 193.6
[M+H-H2O]+ 417.21512 184.4
[M+HCOO]- 479.21606 218.7
[M+CH3COO]- 493.23171 237.1
[M+Na-2H]- 455.19253 206.0
[M]+ 434.21731 197.1
[M]- 434.21841 197.1
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.