CID 5271327

Chembl176848

Structural Information

Molecular Formula
C23H23N5O3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOC3=CC=C(C=C3)CC4=CN=C(N=C4N)N
InChI
InChI=1S/C23H23N5O3/c24-20-16(14-26-23(25)27-20)13-15-7-9-17(10-8-15)31-12-4-3-11-28-21(29)18-5-1-2-6-19(18)22(28)30/h1-2,5-10,14H,3-4,11-13H2,(H4,24,25,26,27)
InChIKey
LXOVGKBHKVGVOF-UHFFFAOYSA-N
Compound name
2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.18008 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.18736 201.5
[M+Na]+ 440.16930 209.1
[M-H]- 416.17280 207.9
[M+NH4]+ 435.21390 209.2
[M+K]+ 456.14324 202.0
[M+H-H2O]+ 400.17734 189.7
[M+HCOO]- 462.17828 220.6
[M+CH3COO]- 476.19393 209.7
[M+Na-2H]- 438.15475 201.7
[M]+ 417.17953 202.5
[M]- 417.18063 202.5
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.