CID 5274400

Adenosine, 1-(benzyloxy)-

Structural Information

Molecular Formula
C17H19N5O5
SMILES
C1=CC=C(C=C1)CON2C=NC3=C(C2=N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C17H19N5O5/c18-15-12-16(20-9-22(15)26-7-10-4-2-1-3-5-10)21(8-19-12)17-14(25)13(24)11(6-23)27-17/h1-5,8-9,11,13-14,17-18,23-25H,6-7H2/t11-,13-,14-,17-/m1/s1
InChIKey
YYMYGFAUSIQYKJ-LSCFUAHRSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-phenylmethoxypurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

373.1386 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14588 182.9
[M+Na]+ 396.12782 191.9
[M-H]- 372.13132 187.3
[M+NH4]+ 391.17242 190.6
[M+K]+ 412.10176 187.4
[M+H-H2O]+ 356.13586 173.8
[M+HCOO]- 418.13680 198.7
[M+CH3COO]- 432.15245 192.1
[M+Na-2H]- 394.11327 183.7
[M]+ 373.13805 184.9
[M]- 373.13915 184.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.