PubChemLite - O-beta-d-glucosyl-trans-zeatin (C16H23N5O6)

Structural Information

Molecular Formula

SMILES

C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1

InChIKey

UUPDCCPAOMDMPT-HNVSNYHQSA-N

Compound name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-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]+	382.17211	188.0
[M+Na]+	404.15405	193.3
[M-H]-	380.15755	185.1
[M+NH4]+	399.19865	192.2
[M+K]+	420.12799	189.1
[M+H-H2O]+	364.16209	178.8
[M+HCOO]-	426.16303	196.8
[M+CH3COO]-	440.17868	211.0
[M+Na-2H]-	402.13950	188.2
[M]+	381.16428	186.7
[M]-	381.16538	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.17211

188.0

[M+Na]+

404.15405

193.3

[M-H]-

380.15755

185.1

[M+NH4]+

399.19865

192.2

[M+K]+

420.12799

189.1

[M+H-H2O]+

364.16209

178.8

[M+HCOO]-

426.16303

196.8

[M+CH3COO]-

440.17868

211.0

[M+Na-2H]-

402.13950

188.2

[M]+

381.16428

186.7

[M]-

381.16538

186.7

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

O-beta-d-glucosyl-trans-zeatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe