PubChemLite - 6-thioguanosine triphosphate (C10H16N5O13P3S)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=S)N

InChI

InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(32)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,32)/t3-,5-,6-,9-/m1/s1

InChIKey

QENYANNAQSWPLM-UUOKFMHZSA-N

Compound name

[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	539.97511	202.7
[M+Na]+	561.95705	208.7
[M+NH4]+	557.00165	204.2
[M+K]+	577.93099	206.7
[M-H]-	537.96055	197.5
[M+Na-2H]-	559.94250	202.1
[M]+	538.96728	201.9
[M]-	538.96838	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.97511

202.7

[M+Na]+

561.95705

208.7

[M+NH4]+

557.00165

204.2

[M+K]+

577.93099

206.7

[M-H]-

537.96055

197.5

[M+Na-2H]-

559.94250

202.1

[M]+

538.96728

201.9

[M]-

538.96838

201.9

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

6-thioguanosine triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe