CID 5271328

Chembl369645

Structural Information

Molecular Formula
C24H25N5O4
SMILES
COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OCCCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C24H25N5O4/c1-32-19-9-8-15(12-16-14-27-24(26)28-21(16)25)13-20(19)33-11-5-4-10-29-22(30)17-6-2-3-7-18(17)23(29)31/h2-3,6-9,13-14H,4-5,10-12H2,1H3,(H4,25,26,27,28)
InChIKey
IOXBFROQBBWJBD-UHFFFAOYSA-N
Compound name
2-[4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]butyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.19064 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.19792 209.3
[M+Na]+ 470.17986 216.9
[M-H]- 446.18336 215.9
[M+NH4]+ 465.22446 215.9
[M+K]+ 486.15380 210.5
[M+H-H2O]+ 430.18790 197.4
[M+HCOO]- 492.18884 228.1
[M+CH3COO]- 506.20449 238.5
[M+Na-2H]- 468.16531 208.4
[M]+ 447.19009 212.3
[M]- 447.19119 212.3
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.