PubChemLite - Guanosine tetraphosphate (C10H17N5O17P4)

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)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N

InChI

InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

InChIKey

BUFLLCUFNHESEH-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 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]+	603.96428	204.6
[M+Na]+	625.94622	209.4
[M-H]-	601.94972	201.4
[M+NH4]+	620.99082	204.3
[M+K]+	641.92016	205.6
[M+H-H2O]+	585.95426	191.2
[M+HCOO]-	647.95520	206.9
[M+CH3COO]-	661.97085	211.5
[M+Na-2H]-	623.93167	196.6
[M]+	602.95645	189.3
[M]-	602.95755	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.96428

204.6

[M+Na]+

625.94622

209.4

[M-H]-

601.94972

201.4

[M+NH4]+

620.99082

204.3

[M+K]+

641.92016

205.6

[M+H-H2O]+

585.95426

191.2

[M+HCOO]-

647.95520

206.9

[M+CH3COO]-

661.97085

211.5

[M+Na-2H]-

623.93167

196.6

[M]+

602.95645

189.3

[M]-

602.95755

189.3

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

Guanosine tetraphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe