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]+ 250.129846 156.2
[M+Na]+ 272.111788 165.2
[M-H]- 248.115294 156.3
[M+NH4]+ 267.156393 169.2
[M+K]+ 288.085728 160.1
[M+H-H2O]+ 232.119830 147.2
[M+HCOO]- 294.120771 171.7
[M+CH3COO]- 308.136421 166.4
[M+Na-2H]- 270.097236 159.8
[M]+ 249.12202142 152.3
[M]- 249.12311858 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.