CID 5278267

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

Structural Information

Molecular Formula
C15H21N5O4
SMILES
CC(C)(C)C1=CN2C(=O)C3=C(N=C2N1)N(C=N3)COC(CO)CO
InChI
InChI=1S/C15H21N5O4/c1-15(2,3)10-4-20-13(23)11-12(18-14(20)17-10)19(7-16-11)8-24-9(5-21)6-22/h4,7,9,21-22H,5-6,8H2,1-3H3,(H,17,18)
InChIKey
XJTAOPYQEKMGST-UHFFFAOYSA-N
Compound name
6-tert-butyl-3-(1,3-dihydroxypropan-2-yloxymethyl)-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.15936 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.166636 181.3
[M+Na]+ 358.148578 192.2
[M-H]- 334.152084 178.7
[M+NH4]+ 353.193183 192.6
[M+K]+ 374.122518 187.6
[M+H-H2O]+ 318.156620 174.0
[M+HCOO]- 380.157561 194.8
[M+CH3COO]- 394.173211 203.9
[M+Na-2H]- 356.134026 184.2
[M]+ 335.15881142 187.5
[M]- 335.15990858 187.5
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.