CID 135480726

2-amino-9-[[1-(cyclopentoxymethyl)-2-hydroxy-ethoxy]methyl]-1h-purin-6-one

Structural Information

Molecular Formula
C14H21N5O4
SMILES
C1CCC(C1)OCC(CO)OCN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C14H21N5O4/c15-14-17-12-11(13(21)18-14)16-7-19(12)8-23-10(5-20)6-22-9-3-1-2-4-9/h7,9-10,20H,1-6,8H2,(H3,15,17,18,21)
InChIKey
NNRHBJYDPWHFAB-UHFFFAOYSA-N
Compound name
2-amino-9-[(1-cyclopentyloxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.15936 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.16664 170.4
[M+Na]+ 346.14858 177.1
[M-H]- 322.15208 170.5
[M+NH4]+ 341.19318 181.6
[M+K]+ 362.12252 173.3
[M+H-H2O]+ 306.15662 161.2
[M+HCOO]- 368.15756 186.7
[M+CH3COO]- 382.17321 203.1
[M+Na-2H]- 344.13403 170.9
[M]+ 323.15881 170.8
[M]- 323.15991 170.8
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.