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]+ 327.14516 173.9
[M+Na]+ 349.12710 183.1
[M-H]- 325.13060 178.6
[M+NH4]+ 344.17170 184.3
[M+K]+ 365.10104 178.3
[M+H-H2O]+ 309.13514 164.3
[M+HCOO]- 371.13608 189.8
[M+CH3COO]- 385.15173 184.0
[M+Na-2H]- 347.11255 175.2
[M]+ 326.13733 175.3
[M]- 326.13843 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.