PubChemLite - 6-benzylaminopurine 9-(beta-d-glucoside) (C18H21N5O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(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)23-9-22-12-16(20-8-21-17(12)23)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

KRUUBWXADMDQSI-BWOYXGKQSA-N

Compound name

(2R,3R,4S,5S,6R)-2-[6-(benzylamino)purin-9-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]+	388.16155	189.6
[M+Na]+	410.14349	196.8
[M-H]-	386.14699	191.6
[M+NH4]+	405.18809	194.0
[M+K]+	426.11743	191.6
[M+H-H2O]+	370.15153	179.2
[M+HCOO]-	432.15247	200.9
[M+CH3COO]-	446.16812	196.7
[M+Na-2H]-	408.12894	191.5
[M]+	387.15372	188.6
[M]-	387.15482	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.16155

189.6

[M+Na]+

410.14349

196.8

[M-H]-

386.14699

191.6

[M+NH4]+

405.18809

194.0

[M+K]+

426.11743

191.6

[M+H-H2O]+

370.15153

179.2

[M+HCOO]-

432.15247

200.9

[M+CH3COO]-

446.16812

196.7

[M+Na-2H]-

408.12894

191.5

[M]+

387.15372

188.6

[M]-

387.15482

188.6

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

6-benzylaminopurine 9-(beta-d-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe