CID 3010787

2-[(1s,3s)-3-(6-chloropurin-9-yl)-2,2-dimethyl-cyclobutyl]ethanol

Structural Information

Molecular Formula
C13H17ClN4O
SMILES
CC1([C@@H](C[C@@H]1N2C=NC3=C2N=CN=C3Cl)CCO)C
InChI
InChI=1S/C13H17ClN4O/c1-13(2)8(3-4-19)5-9(13)18-7-17-10-11(14)15-6-16-12(10)18/h6-9,19H,3-5H2,1-2H3/t8-,9+/m1/s1
InChIKey
BEASDQUMSAZCQE-BDAKNGLRSA-N
Compound name
2-[(1S,3S)-3-(6-chloropurin-9-yl)-2,2-dimethylcyclobutyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.1091 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11638 159.9
[M+Na]+ 303.09832 171.2
[M-H]- 279.10182 161.5
[M+NH4]+ 298.14292 170.0
[M+K]+ 319.07226 167.9
[M+H-H2O]+ 263.10636 147.2
[M+HCOO]- 325.10730 172.4
[M+CH3COO]- 339.12295 171.0
[M+Na-2H]- 301.08377 163.9
[M]+ 280.10855 172.9
[M]- 280.10965 172.9
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.