PubChemLite - 23660-98-2 (C18H21N5O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C18H21N5O5/c1-27-11-5-3-2-4-10(11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1

InChIKey

RDBVQLRPLJFYBG-SCFUHWHPSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol

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	187.0
[M+Na]+	410.14349	195.2
[M-H]-	386.14699	191.3
[M+NH4]+	405.18809	194.2
[M+K]+	426.11743	191.2
[M+H-H2O]+	370.15153	177.6
[M+HCOO]-	432.15247	202.3
[M+CH3COO]-	446.16812	195.8
[M+Na-2H]-	408.12894	187.5
[M]+	387.15372	190.0
[M]-	387.15482	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.16155

187.0

[M+Na]+

410.14349

195.2

[M-H]-

386.14699

191.3

[M+NH4]+

405.18809

194.2

[M+K]+

426.11743

191.2

[M+H-H2O]+

370.15153

177.6

[M+HCOO]-

432.15247

202.3

[M+CH3COO]-

446.16812

195.8

[M+Na-2H]-

408.12894

187.5

[M]+

387.15372

190.0

[M]-

387.15482

190.0

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

23660-98-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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