CID 107558

4546-72-9

Structural Information

Molecular Formula
C17H17N5O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)CO)O
InChI
InChI=1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1
InChIKey
PIXHJAPVPCVZSV-YNEHKIRRSA-N
Compound name
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

448
Patents

355.12805 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.135326 178.4
[M+Na]+ 378.117268 186.2
[M-H]- 354.120774 183.5
[M+NH4]+ 373.161873 187.0
[M+K]+ 394.091208 182.3
[M+H-H2O]+ 338.125310 168.7
[M+HCOO]- 400.126251 194.7
[M+CH3COO]- 414.141901 187.8
[M+Na-2H]- 376.102716 179.9
[M]+ 355.12750142 179.3
[M]- 355.12859858 179.3
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