CID 511655

6-(4'-fluoro-biphenyl-4-yl)-3-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-3,5-dihydro-1,3,4,5,7a-pentaaza-s-indacen-8-one

Structural Information

Molecular Formula
C23H20FN5O4
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)F)C3=CN4C(=O)C5=C(N=C4N3)N(C=N5)COC(CO)CO
InChI
InChI=1S/C23H20FN5O4/c24-17-7-5-15(6-8-17)14-1-3-16(4-2-14)19-9-29-22(32)20-21(27-23(29)26-19)28(12-25-20)13-33-18(10-30)11-31/h1-9,12,18,30-31H,10-11,13H2,(H,26,27)
InChIKey
BQVVSUUBWICWIA-UHFFFAOYSA-N
Compound name
3-(1,3-dihydroxypropan-2-yloxymethyl)-6-[4-(4-fluorophenyl)phenyl]-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.14993 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.15721 202.8
[M+Na]+ 472.13915 213.5
[M-H]- 448.14265 205.7
[M+NH4]+ 467.18375 208.5
[M+K]+ 488.11309 205.3
[M+H-H2O]+ 432.14719 191.5
[M+HCOO]- 494.14813 216.5
[M+CH3COO]- 508.16378 210.5
[M+Na-2H]- 470.12460 203.1
[M]+ 449.14938 207.1
[M]- 449.15048 207.1
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.