CID 5271333

Chembl367882

Structural Information

Molecular Formula
C23H23N5O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOC3=CC=C(C=C3)COC4=CN=C(N=C4N)N
InChI
InChI=1S/C23H23N5O4/c24-20-19(13-26-23(25)27-20)32-14-15-7-9-16(10-8-15)31-12-4-3-11-28-21(29)17-5-1-2-6-18(17)22(28)30/h1-2,5-10,13H,3-4,11-12,14H2,(H4,24,25,26,27)
InChIKey
FQBOXGPZSPTXDC-UHFFFAOYSA-N
Compound name
2-[4-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]butyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.17502 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.18230 203.4
[M+Na]+ 456.16424 210.6
[M-H]- 432.16774 209.8
[M+NH4]+ 451.20884 210.3
[M+K]+ 472.13818 204.4
[M+H-H2O]+ 416.17228 191.5
[M+HCOO]- 478.17322 222.7
[M+CH3COO]- 492.18887 234.2
[M+Na-2H]- 454.14969 203.9
[M]+ 433.17447 205.7
[M]- 433.17557 205.7
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.