O-beta-d-xylosylzeatin (C15H21N5O5)

Structural Information

Molecular Formula

SMILES

C/C(=C/CNC1=NC=NC2=C1NC=N2)/CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O

InChI

InChI=1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2-/t9-,11+,12-,15-/m1/s1

InChIKey

BTXBYCHDVZGXMF-IEDJDMPFSA-N

Compound name

(2R,3R,4S,5R)-2-[(Z)-2-methyl-4-(7H-purin-6-ylamino)but-2-enoxy]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]+	352.161546	180.6
[M+Na]+	374.143488	186.2
[M-H]-	350.146994	178.7
[M+NH4]+	369.188093	186.5
[M+K]+	390.117428	182.1
[M+H-H2O]+	334.151530	171.2
[M+HCOO]-	396.152471	191.1
[M+CH3COO]-	410.168121	206.0
[M+Na-2H]-	372.128936	182.1
[M]+	351.15372142	178.8
[M]-	351.15481858	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.161546

180.6

[M+Na]+

374.143488

186.2

[M-H]-

350.146994

178.7

[M+NH4]+

369.188093

186.5

[M+K]+

390.117428

182.1

[M+H-H2O]+

334.151530

171.2

[M+HCOO]-

396.152471

191.1

[M+CH3COO]-

410.168121

206.0

[M+Na-2H]-

372.128936

182.1

[M]+

351.15372142

178.8

[M]-

351.15481858

178.8

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

O-beta-d-xylosylzeatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe