PubChemLite - Ggg, phosphorothioate (C30H37N15O14P2S2)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(OC4CC(OC4COP(=S)(O)OC5CC(OC5CO)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)S)O

InChI

InChI=1S/C30H37N15O14P2S2/c31-28-37-22-19(25(48)40-28)34-7-43(22)16-1-10(47)14(56-16)5-53-60(51,62)59-12-3-18(45-9-36-21-24(45)39-30(33)42-27(21)50)57-15(12)6-54-61(52,63)58-11-2-17(55-13(11)4-46)44-8-35-20-23(44)38-29(32)41-26(20)49/h7-18,46-47H,1-6H2,(H,51,62)(H,52,63)(H3,31,37,40,48)(H3,32,38,41,49)(H3,33,39,42,50)

InChIKey

JTHCQGJTKFBTIM-UHFFFAOYSA-N

Compound name

2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]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]+	958.16338	248.0
[M+Na]+	980.14532	259.0
[M-H]-	956.14882	239.3
[M+NH4]+	975.18992	249.9
[M+K]+	996.11926	258.9
[M+H-H2O]+	940.15336	238.2
[M+HCOO]-	1002.1543	250.7
[M+CH3COO]-	1016.1700	253.4
[M+Na-2H]-	978.13077	228.3
[M]+	957.15555	263.4
[M]-	957.15665	263.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

958.16338

248.0

[M+Na]+

980.14532

259.0

[M-H]-

956.14882

239.3

[M+NH4]+

975.18992

249.9

[M+K]+

996.11926

258.9

[M+H-H2O]+

940.15336

238.2

[M+HCOO]-

1002.1543

250.7

[M+CH3COO]-

1016.1700

253.4

[M+Na-2H]-

978.13077

228.3

[M]+

957.15555

263.4

[M]-

957.15665

263.4

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

Ggg, phosphorothioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe