CID 135465634

6h-purin-6-one, 2-amino-1,9-dihydro-9-[[1-(hydroxymethyl)-2-(phenylmethoxy)ethoxy]methyl]-

Structural Information

Molecular Formula
C16H19N5O4
SMILES
C1=CC=C(C=C1)COCC(CO)OCN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C16H19N5O4/c17-16-19-14-13(15(23)20-16)18-9-21(14)10-25-12(6-22)8-24-7-11-4-2-1-3-5-11/h1-5,9,12,22H,6-8,10H2,(H3,17,19,20,23)
InChIKey
ONTNBCKQGVXWOE-UHFFFAOYSA-N
Compound name
2-amino-9-[(1-hydroxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

345.1437 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15098 176.9
[M+Na]+ 368.13292 184.9
[M-H]- 344.13642 177.1
[M+NH4]+ 363.17752 185.4
[M+K]+ 384.10686 179.6
[M+H-H2O]+ 328.14096 166.6
[M+HCOO]- 390.14190 194.4
[M+CH3COO]- 404.15755 208.2
[M+Na-2H]- 366.11837 181.1
[M]+ 345.14315 179.7
[M]- 345.14425 179.7
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

patents stripe