PubChemLite - 130714-47-5 (C17H25N5O4)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC4CCCCC4)CO)O

InChI

InChI=1S/C17H25N5O4/c1-25-14-13(24)11(7-23)26-17(14)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-2-4-6-10/h8-11,13-14,17,23-24H,2-7H2,1H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1

InChIKey

JAKAFSGZUXCHLF-LSCFUAHRSA-N

Compound name

(2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

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]+	364.19792	182.9
[M+Na]+	386.17986	188.6
[M-H]-	362.18336	186.8
[M+NH4]+	381.22446	191.4
[M+K]+	402.15380	185.2
[M+H-H2O]+	346.18790	173.1
[M+HCOO]-	408.18884	195.7
[M+CH3COO]-	422.20449	191.0
[M+Na-2H]-	384.16531	181.8
[M]+	363.19009	181.4
[M]-	363.19119	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.19792

182.9

[M+Na]+

386.17986

188.6

[M-H]-

362.18336

186.8

[M+NH4]+

381.22446

191.4

[M+K]+

402.15380

185.2

[M+H-H2O]+

346.18790

173.1

[M+HCOO]-

408.18884

195.7

[M+CH3COO]-

422.20449

191.0

[M+Na-2H]-

384.16531

181.8

[M]+

363.19009

181.4

[M]-

363.19119

181.4

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

130714-47-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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