PubChemLite - 6h-purin-6-one, 2-amino-9-[2-o-(1,3-benzodithiol-2-yl)-b-d-ribofuranosyl]-1,9-dihydro- (C17H17N5O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)SC(S2)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C4N=C(NC5=O)N)CO)O

InChI

InChI=1S/C17H17N5O5S2/c18-16-20-13-10(14(25)21-16)19-6-22(13)15-12(11(24)7(5-23)26-15)27-17-28-8-3-1-2-4-9(8)29-17/h1-4,6-7,11-12,15,17,23-24H,5H2,(H3,18,20,21,25)/t7-,11-,12-,15-/m1/s1

InChIKey

MFGQCPVLDJCJBF-UHEGPQQHSA-N

Compound name

2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

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]+	436.07438	189.1
[M+Na]+	458.05632	200.5
[M-H]-	434.05982	194.8
[M+NH4]+	453.10092	199.1
[M+K]+	474.03026	195.8
[M+H-H2O]+	418.06436	186.4
[M+HCOO]-	480.06530	195.5
[M+CH3COO]-	494.08095	198.3
[M+Na-2H]-	456.04177	186.1
[M]+	435.06655	194.3
[M]-	435.06765	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.07438

189.1

[M+Na]+

458.05632

200.5

[M-H]-

434.05982

194.8

[M+NH4]+

453.10092

199.1

[M+K]+

474.03026

195.8

[M+H-H2O]+

418.06436

186.4

[M+HCOO]-

480.06530

195.5

[M+CH3COO]-

494.08095

198.3

[M+Na-2H]-

456.04177

186.1

[M]+

435.06655

194.3

[M]-

435.06765

194.3

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

6h-purin-6-one, 2-amino-9-[2-o-(1,3-benzodithiol-2-yl)-b-d-ribofuranosyl]-1,9-dihydro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe