PubChemLite - 8-thioguanosine (C10H13N5O5S)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=S)O)O)O

InChI

InChI=1S/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)/t2-,4-,5-,8-/m1/s1

InChIKey

KZELNMSPWPFAEB-UMMCILCDSA-N

Compound name

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-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]+	316.07103	168.7
[M+Na]+	338.05297	180.2
[M-H]-	314.05647	167.7
[M+NH4]+	333.09757	178.8
[M+K]+	354.02691	174.4
[M+H-H2O]+	298.06101	163.5
[M+HCOO]-	360.06195	177.5
[M+CH3COO]-	374.07760	178.0
[M+Na-2H]-	336.03842	166.1
[M]+	315.06320	168.7
[M]-	315.06430	168.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.07103

168.7

[M+Na]+

338.05297

180.2

[M-H]-

314.05647

167.7

[M+NH4]+

333.09757

178.8

[M+K]+

354.02691

174.4

[M+H-H2O]+

298.06101

163.5

[M+HCOO]-

360.06195

177.5

[M+CH3COO]-

374.07760

178.0

[M+Na-2H]-

336.03842

166.1

[M]+

315.06320

168.7

[M]-

315.06430

168.7

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

8-thioguanosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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