CID 5276653

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

Structural Information

Molecular Formula
C18H16F3N5O4
SMILES
C1=CC(=CC=C1C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COC(CO)CO)C(F)(F)F
InChI
InChI=1S/C18H16F3N5O4/c19-18(20,21)11-3-1-10(2-4-11)13-5-26-16(29)14-15(24-17(26)23-13)25(8-22-14)9-30-12(6-27)7-28/h1-5,8,12,27-28H,6-7,9H2,(H,23,24)
InChIKey
RFTANDISPQXVIY-UHFFFAOYSA-N
Compound name
3-(1,3-dihydroxypropan-2-yloxymethyl)-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.11545 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.12273 193.9
[M+Na]+ 446.10467 205.5
[M-H]- 422.10817 191.3
[M+NH4]+ 441.14927 201.2
[M+K]+ 462.07861 198.3
[M+H-H2O]+ 406.11271 183.0
[M+HCOO]- 468.11365 204.6
[M+CH3COO]- 482.12930 201.6
[M+Na-2H]- 444.09012 195.5
[M]+ 423.11490 196.3
[M]- 423.11600 196.3
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.