CID 135432213

Chembl374991

Structural Information

Molecular Formula
C15H22N4O2
SMILES
C[C@]1(CC[C@@H](C1(C)C)CO)CN2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C15H22N4O2/c1-14(2)10(6-20)4-5-15(14,3)7-19-9-18-11-12(19)16-8-17-13(11)21/h8-10,20H,4-7H2,1-3H3,(H,16,17,21)/t10-,15+/m1/s1
InChIKey
YIMDZEPKAKTQDY-BMIGLBTASA-N
Compound name
9-[[(1R,3S)-3-(hydroxymethyl)-1,2,2-trimethylcyclopentyl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

290.1743 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.181576 165.9
[M+Na]+ 313.163518 177.2
[M-H]- 289.167024 167.3
[M+NH4]+ 308.208123 184.0
[M+K]+ 329.137458 171.9
[M+H-H2O]+ 273.171560 158.3
[M+HCOO]- 335.172501 182.4
[M+CH3COO]- 349.188151 177.1
[M+Na-2H]- 311.148966 168.5
[M]+ 290.17375142 167.4
[M]- 290.17484858 167.4
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.