CID 5271332

Chembl174954

Structural Information

Molecular Formula
C22H21N5O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCOC3=CC=C(C=C3)COC4=CN=C(N=C4N)N
InChI
InChI=1S/C22H21N5O4/c23-19-18(12-25-22(24)26-19)31-13-14-6-8-15(9-7-14)30-11-3-10-27-20(28)16-4-1-2-5-17(16)21(27)29/h1-2,4-9,12H,3,10-11,13H2,(H4,23,24,25,26)
InChIKey
MNVXWWRJCBELHM-UHFFFAOYSA-N
Compound name
2-[3-[4-[(2,4-diaminopyrimidin-5-yl)oxymethyl]phenoxy]propyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.15936 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16664 199.2
[M+Na]+ 442.14858 207.0
[M-H]- 418.15208 205.8
[M+NH4]+ 437.19318 206.7
[M+K]+ 458.12252 200.8
[M+H-H2O]+ 402.15662 187.5
[M+HCOO]- 464.15756 218.8
[M+CH3COO]- 478.17321 231.3
[M+Na-2H]- 440.13403 200.2
[M]+ 419.15881 201.2
[M]- 419.15991 201.2
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.