CID 497815

Chembl373406

Structural Information

Molecular Formula
C15H21ClN4O
SMILES
C[C@]1(CC[C@@H](C1(C)C)CO)CN2C=NC3=C2N=CN=C3Cl
InChI
InChI=1S/C15H21ClN4O/c1-14(2)10(6-21)4-5-15(14,3)7-20-9-19-11-12(16)17-8-18-13(11)20/h8-10,21H,4-7H2,1-3H3/t10-,15+/m1/s1
InChIKey
OMBBPHBZCASECY-BMIGLBTASA-N
Compound name
[(1S,3R)-3-[(6-chloropurin-9-yl)methyl]-2,2,3-trimethylcyclopentyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

308.14038 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.14766 168.5
[M+Na]+ 331.12960 180.6
[M-H]- 307.13310 170.8
[M+NH4]+ 326.17420 187.3
[M+K]+ 347.10354 174.5
[M+H-H2O]+ 291.13764 160.3
[M+HCOO]- 353.13858 181.4
[M+CH3COO]- 367.15423 179.9
[M+Na-2H]- 329.11505 170.7
[M]+ 308.13983 172.5
[M]- 308.14093 172.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.