CID 5278268

3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-(4-phenylphenyl)-5h-imidazo[1,2-a]purin-9-one

Structural Information

Molecular Formula
C23H21N5O4
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN4C(=O)C5=C(N=C4N3)N(C=N5)COC(CO)CO
InChI
InChI=1S/C23H21N5O4/c29-11-18(12-30)32-14-27-13-24-20-21(27)26-23-25-19(10-28(23)22(20)31)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-10,13,18,29-30H,11-12,14H2,(H,25,26)
InChIKey
HFIPDGUNZUDOGN-UHFFFAOYSA-N
Compound name
3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-phenylphenyl)-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.15936 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.16664 199.1
[M+Na]+ 454.14858 208.9
[M-H]- 430.15208 202.9
[M+NH4]+ 449.19318 205.2
[M+K]+ 470.12252 201.1
[M+H-H2O]+ 414.15662 188.4
[M+HCOO]- 476.15756 213.8
[M+CH3COO]- 490.17321 207.0
[M+Na-2H]- 452.13403 200.7
[M]+ 431.15881 203.7
[M]- 431.15991 203.7
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.