Benzyladenine-7-n-glucoside (C18H21N5O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC2=NC=NC3=C2N(C=N3)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1

InChIKey

MFMRRPHRZQYKIJ-YYZLIPTLSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[6-(benzylamino)purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	388.161546	189.6
[M+Na]+	410.143488	196.8
[M-H]-	386.146994	191.6
[M+NH4]+	405.188093	194.0
[M+K]+	426.117428	191.6
[M+H-H2O]+	370.151530	179.2
[M+HCOO]-	432.152471	200.9
[M+CH3COO]-	446.168121	196.7
[M+Na-2H]-	408.128936	191.5
[M]+	387.15372142	188.6
[M]-	387.15481858	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.161546

189.6

[M+Na]+

410.143488

196.8

[M-H]-

386.146994

191.6

[M+NH4]+

405.188093

194.0

[M+K]+

426.117428

191.6

[M+H-H2O]+

370.151530

179.2

[M+HCOO]-

432.152471

200.9

[M+CH3COO]-

446.168121

196.7

[M+Na-2H]-

408.128936

191.5

[M]+

387.15372142

188.6

[M]-

387.15481858

188.6

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

Benzyladenine-7-n-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe