CID 446186

N-naphthalen-1-ylmethyl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine

Structural Information

Molecular Formula
C30H30N6O6
SMILES
COC1=CC(=CC(=C1)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)NCC5=CC=CC6=CC=CC=C65)CO)O)OC
InChI
InChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24-,26-,30-/m1/s1
InChIKey
OARVXDFNTLYMCJ-JVUUKAHWSA-N
Compound name
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

206
Patents

570.22266 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.22994 229.0
[M+Na]+ 593.21188 234.2
[M-H]- 569.21538 238.3
[M+NH4]+ 588.25648 229.1
[M+K]+ 609.18582 230.0
[M+H-H2O]+ 553.21992 217.3
[M+HCOO]- 615.22086 242.3
[M+CH3COO]- 629.23651 234.4
[M+Na-2H]- 591.19733 228.0
[M]+ 570.22211 233.8
[M]- 570.22321 233.8
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

patents stripe