PubChemLite - Gg, phosphorothioate (C20H25N10O9PS)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=S)(O)OC4CC(OC4CO)N5C=NC6=C5N=C(NC6=O)N)O

InChI

InChI=1S/C20H25N10O9PS/c21-19-25-15-13(17(33)27-19)23-5-29(15)11-1-7(32)10(38-11)4-36-40(35,41)39-8-2-12(37-9(8)3-31)30-6-24-14-16(30)26-20(22)28-18(14)34/h5-12,31-32H,1-4H2,(H,35,41)(H3,21,25,27,33)(H3,22,26,28,34)

InChIKey

ZZGFEMIFINIFLR-UHFFFAOYSA-N

Compound name

2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-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]+	613.13368	219.5
[M+Na]+	635.11562	226.5
[M-H]-	611.11912	209.3
[M+NH4]+	630.16022	219.7
[M+K]+	651.08956	227.4
[M+H-H2O]+	595.12366	205.7
[M+HCOO]-	657.12460	221.5
[M+CH3COO]-	671.14025	225.4
[M+Na-2H]-	633.10107	204.9
[M]+	612.12585	228.8
[M]-	612.12695	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.13368

219.5

[M+Na]+

635.11562

226.5

[M-H]-

611.11912

209.3

[M+NH4]+

630.16022

219.7

[M+K]+

651.08956

227.4

[M+H-H2O]+

595.12366

205.7

[M+HCOO]-

657.12460

221.5

[M+CH3COO]-

671.14025

225.4

[M+Na-2H]-

633.10107

204.9

[M]+

612.12585

228.8

[M]-

612.12695

228.8

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

Gg, phosphorothioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe