CID 490080

(1s,3r,4r)-4-(6-aminopurin-9-yl)cyclohexane-1,3-diol

Structural Information

Molecular Formula
C11H15N5O2
SMILES
C1C[C@H]([C@@H](C[C@H]1O)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-2-1-6(17)3-8(7)18/h4-8,17-18H,1-3H2,(H2,12,13,14)/t6-,7+,8+/m0/s1
InChIKey
FOUIXOVSZNVXMD-XLPZGREQSA-N
Compound name
(1S,3R,4R)-4-(6-aminopurin-9-yl)cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.12257 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.12985 156.2
[M+Na]+ 272.11179 165.2
[M-H]- 248.11529 156.3
[M+NH4]+ 267.15639 169.2
[M+K]+ 288.08573 160.1
[M+H-H2O]+ 232.11983 147.2
[M+HCOO]- 294.12077 171.7
[M+CH3COO]- 308.13642 166.4
[M+Na-2H]- 270.09724 159.8
[M]+ 249.12202 152.3
[M]- 249.12312 152.3
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.