PubChemLite - Nitrobenzyl-6-thioinosine (C17H17N5O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@]2([C@]([C@@H]([C@H](O2)CO)O)([N+](=O)[O-])O)N3C=NC4=C3NC=NC4=S

InChI

InChI=1S/C17H17N5O6S/c23-7-11-13(24)17(25,22(26)27)16(28-11,6-10-4-2-1-3-5-10)21-9-20-12-14(21)18-8-19-15(12)29/h1-5,8-9,11,13,23-25H,6-7H2,(H,18,19,29)/t11-,13-,16-,17-/m1/s1

InChIKey

YRDGIFPBFBQFND-MCPWVCTESA-N

Compound name

9-[(2R,3R,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)-3-nitrooxolan-2-yl]-3H-purine-6-thione

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]+	420.09725	185.8
[M+Na]+	442.07919	193.9
[M-H]-	418.08269	189.1
[M+NH4]+	437.12379	194.6
[M+K]+	458.05313	185.0
[M+H-H2O]+	402.08723	183.6
[M+HCOO]-	464.08817	195.6
[M+CH3COO]-	478.10382	205.1
[M+Na-2H]-	440.06464	191.8
[M]+	419.08942	186.2
[M]-	419.09052	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.09725

185.8

[M+Na]+

442.07919

193.9

[M-H]-

418.08269

189.1

[M+NH4]+

437.12379

194.6

[M+K]+

458.05313

185.0

[M+H-H2O]+

402.08723

183.6

[M+HCOO]-

464.08817

195.6

[M+CH3COO]-

478.10382

205.1

[M+Na-2H]-

440.06464

191.8

[M]+

419.08942

186.2

[M]-

419.09052

186.2

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

Nitrobenzyl-6-thioinosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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