CID 16097994

(2r,3r,5s)-2-(6-benzylpurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol

Structural Information

Molecular Formula
C17H18N4O3
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)CC4=CC=CC=C4)CO
InChI
InChI=1S/C17H18N4O3/c22-8-12-7-14(23)17(24-12)21-10-20-15-13(18-9-19-16(15)21)6-11-4-2-1-3-5-11/h1-5,9-10,12,14,17,22-23H,6-8H2/t12-,14+,17+/m0/s1
InChIKey
XLKVHLXJWUBLJY-DXCKQFNASA-N
Compound name
(2R,3R,5S)-2-(6-benzylpurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.13788 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.145156 173.9
[M+Na]+ 349.127098 183.1
[M-H]- 325.130604 178.6
[M+NH4]+ 344.171703 184.3
[M+K]+ 365.101038 178.3
[M+H-H2O]+ 309.135140 164.3
[M+HCOO]- 371.136081 189.8
[M+CH3COO]- 385.151731 184.0
[M+Na-2H]- 347.112546 175.2
[M]+ 326.13733142 175.3
[M]- 326.13842858 175.3
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.