CID 10686845

205171-11-5

Structural Information

Molecular Formula
C11H14ClN5O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O)O
InChI
InChI=1S/C11H14ClN5O4/c1-11(20)6(19)4(2-18)21-9(11)17-3-14-5-7(13)15-10(12)16-8(5)17/h3-4,6,9,18-20H,2H2,1H3,(H2,13,15,16)/t4-,6-,9-,11-/m1/s1
InChIKey
CKNNSJGYKWRNEN-GITKWUPZSA-N
Compound name
(2R,3R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

38
Patents

315.07343 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08071 166.6
[M+Na]+ 338.06265 178.8
[M-H]- 314.06615 167.6
[M+NH4]+ 333.10725 180.1
[M+K]+ 354.03659 174.4
[M+H-H2O]+ 298.07069 160.1
[M+HCOO]- 360.07163 177.6
[M+CH3COO]- 374.08728 177.4
[M+Na-2H]- 336.04810 168.1
[M]+ 315.07288 169.6
[M]- 315.07398 169.6
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

patents stripe