PubChemLite - Adenosine, 1-(benzyloxy)- (C17H19N5O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Adenosine, 1-(benzyloxy)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe