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]+ 291.18158 165.9
[M+Na]+ 313.16352 177.2
[M-H]- 289.16702 167.3
[M+NH4]+ 308.20812 184.0
[M+K]+ 329.13746 171.9
[M+H-H2O]+ 273.17156 158.3
[M+HCOO]- 335.17250 182.4
[M+CH3COO]- 349.18815 177.1
[M+Na-2H]- 311.14897 168.5
[M]+ 290.17375 167.4
[M]- 290.17485 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.