CID 511657

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

Structural Information

Molecular Formula
C23H21N5O5
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)O)C3=CN4C(=O)C5=C(N=C4N3)N(C=N5)COC(CO)CO
InChI
InChI=1S/C23H21N5O5/c29-10-18(11-30)33-13-27-12-24-20-21(27)26-23-25-19(9-28(23)22(20)32)16-3-1-14(2-4-16)15-5-7-17(31)8-6-15/h1-9,12,18,29-31H,10-11,13H2,(H,25,26)
InChIKey
NKJFCQSZVYMRRH-UHFFFAOYSA-N
Compound name
3-(1,3-dihydroxypropan-2-yloxymethyl)-6-[4-(4-hydroxyphenyl)phenyl]-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.15427 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.16155 201.9
[M+Na]+ 470.14349 211.7
[M-H]- 446.14699 205.0
[M+NH4]+ 465.18809 206.9
[M+K]+ 486.11743 204.3
[M+H-H2O]+ 430.15153 191.9
[M+HCOO]- 492.15247 215.3
[M+CH3COO]- 506.16812 209.4
[M+Na-2H]- 468.12894 202.8
[M]+ 447.15372 206.7
[M]- 447.15482 206.7
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.