CID 5289484

N-1,2,3,4-tetrahydronaphth-1-yl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine

Structural Information

Molecular Formula
C29H32N6O6
SMILES
COC1=CC(=CC(=C1)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)N[C@@H]5CCCC6=CC=CC=C56)CO)O)OC
InChI
InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1
InChIKey
FDZQGEIYGFPMOB-ZUURFMEUSA-N
Compound name
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.23834 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.24562 225.9
[M+Na]+ 583.22756 229.8
[M-H]- 559.23106 234.5
[M+NH4]+ 578.27216 226.3
[M+K]+ 599.20150 225.9
[M+H-H2O]+ 543.23560 214.4
[M+HCOO]- 605.23654 236.8
[M+CH3COO]- 619.25219 230.7
[M+Na-2H]- 581.21301 223.5
[M]+ 560.23779 227.8
[M]- 560.23889 227.8
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.