PubChemLite - Schembl27881268 (C18H21N5O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CCNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C18H21N5O6/c24-6-12-14(27)15(28)18(29-12)23-8-22-13-16(20-7-21-17(13)23)19-4-3-9-1-2-10(25)11(26)5-9/h1-2,5,7-8,12,14-15,18,24-28H,3-4,6H2,(H,19,20,21)/t12-,14-,15-,18-/m1/s1

InChIKey

LJSCNWRFGRIEQT-SCFUHWHPSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[2-(3,4-dihydroxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)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]+	404.15645	190.2
[M+Na]+	426.13839	198.0
[M-H]-	402.14189	192.4
[M+NH4]+	421.18299	195.6
[M+K]+	442.11233	193.5
[M+H-H2O]+	386.14643	181.6
[M+HCOO]-	448.14737	202.6
[M+CH3COO]-	462.16302	197.8
[M+Na-2H]-	424.12384	189.6
[M]+	403.14862	191.7
[M]-	403.14972	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.15645

190.2

[M+Na]+

426.13839

198.0

[M-H]-

402.14189

192.4

[M+NH4]+

421.18299

195.6

[M+K]+

442.11233

193.5

[M+H-H2O]+

386.14643

181.6

[M+HCOO]-

448.14737

202.6

[M+CH3COO]-

462.16302

197.8

[M+Na-2H]-

424.12384

189.6

[M]+

403.14862

191.7

[M]-

403.14972

191.7

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

Schembl27881268

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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