CID 16745880

Mls000562879

Structural Information

Molecular Formula
C20H19N5O4
SMILES
C#CCO[C@@H]1C[C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C20H19N5O4/c1-2-8-28-14-9-16(29-15(14)10-26)25-12-23-17-18(21-11-22-19(17)25)24-20(27)13-6-4-3-5-7-13/h1,3-7,11-12,14-16,26H,8-10H2,(H,21,22,24,27)/t14-,15-,16-/m1/s1
InChIKey
IZMNNUPSRDMEKL-BZUAXINKSA-N
Compound name
N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

393.1437 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15098 193.8
[M+Na]+ 416.13292 205.2
[M+NH4]+ 411.17752 194.8
[M+K]+ 432.10686 200.2
[M-H]- 392.13642 188.8
[M+Na-2H]- 414.11837 195.0
[M]+ 393.14315 193.0
[M]- 393.14425 193.0
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

No patent data available for this compound.