PubChemLite - [5-(2-amino-6-oxo-1h-purin-9-yl)-3-[[5-(2-amino-6-oxo-1h-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl dihydrogen phosphate (C20H26N10O12P2S)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=S)(O)OC4CC(OC4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O

InChI

InChI=1S/C20H26N10O12P2S/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(40-11)3-39-44(37,45)42-8-2-12(41-10(8)4-38-43(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,45)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)

InChIKey

XYLCFHBEQOEANC-UHFFFAOYSA-N

Compound name

[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl dihydrogen 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]+	693.10008	230.0
[M+Na]+	715.08202	237.4
[M-H]-	691.08552	221.1
[M+NH4]+	710.12662	230.2
[M+K]+	731.05596	237.0
[M+H-H2O]+	675.09006	216.3
[M+HCOO]-	737.09100	231.8
[M+CH3COO]-	751.10665	235.5
[M+Na-2H]-	713.06747	212.7
[M]+	692.09225	234.7
[M]-	692.09335	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.10008

230.0

[M+Na]+

715.08202

237.4

[M-H]-

691.08552

221.1

[M+NH4]+

710.12662

230.2

[M+K]+

731.05596

237.0

[M+H-H2O]+

675.09006

216.3

[M+HCOO]-

737.09100

231.8

[M+CH3COO]-

751.10665

235.5

[M+Na-2H]-

713.06747

212.7

[M]+

692.09225

234.7

[M]-

692.09335

234.7

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

[5-(2-amino-6-oxo-1h-purin-9-yl)-3-[[5-(2-amino-6-oxo-1h-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl dihydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe