PubChemLite - Kinetin-7-n-glucoside (C16H19N5O6)

Structural Information

Molecular Formula

SMILES

C1=COC(=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/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-15-10(21)14(18-6-19-15)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1

InChIKey

AXJIOWGMASZFOU-HMXKMONRSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[6-(furan-2-ylmethylamino)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]+	378.14082	183.3
[M+Na]+	400.12276	190.9
[M-H]-	376.12626	186.8
[M+NH4]+	395.16736	188.7
[M+K]+	416.09670	188.2
[M+H-H2O]+	360.13080	174.6
[M+HCOO]-	422.13174	195.5
[M+CH3COO]-	436.14739	191.6
[M+Na-2H]-	398.10821	183.7
[M]+	377.13299	184.6
[M]-	377.13409	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.14082

183.3

[M+Na]+

400.12276

190.9

[M-H]-

376.12626

186.8

[M+NH4]+

395.16736

188.7

[M+K]+

416.09670

188.2

[M+H-H2O]+

360.13080

174.6

[M+HCOO]-

422.13174

195.5

[M+CH3COO]-

436.14739

191.6

[M+Na-2H]-

398.10821

183.7

[M]+

377.13299

184.6

[M]-

377.13409

184.6

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

Kinetin-7-n-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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