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]+ 336.16664 181.3
[M+Na]+ 358.14858 192.2
[M-H]- 334.15208 178.7
[M+NH4]+ 353.19318 192.6
[M+K]+ 374.12252 187.6
[M+H-H2O]+ 318.15662 174.0
[M+HCOO]- 380.15756 194.8
[M+CH3COO]- 394.17321 203.9
[M+Na-2H]- 356.13403 184.2
[M]+ 335.15881 187.5
[M]- 335.15991 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.