PubChemLite - Schembl29567368 (C29H37N13O15P2)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5CO)N6C=CC(=NC6=O)N)N7C=NC8=C(N=CN=C87)N)O

InChI

InChI=1S/C29H37N13O15P2/c30-18-1-2-40(29(46)37-18)20-4-13(15(6-43)53-20)56-59(49,50)52-8-17-14(5-21(55-17)41-10-35-22-24(31)33-9-34-25(22)41)57-58(47,48)51-7-16-12(44)3-19(54-16)42-11-36-23-26(42)38-28(32)39-27(23)45/h1-2,9-17,19-21,43-44H,3-8H2,(H,47,48)(H,49,50)(H2,30,37,46)(H2,31,33,34)(H3,32,38,39,45)

InChIKey

KVJPGPUZJKYAFG-UHFFFAOYSA-N

Compound name

[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 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]+	870.20802	238.5
[M+Na]+	892.18996	244.3
[M-H]-	868.19346	229.2
[M+NH4]+	887.23456	238.3
[M+K]+	908.16390	246.6
[M+H-H2O]+	852.19800	225.7
[M+HCOO]-	914.19894	239.5
[M+CH3COO]-	928.21459	242.8
[M+Na-2H]-	890.17541	222.5
[M]+	869.20019	243.1
[M]-	869.20129	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

870.20802

238.5

[M+Na]+

892.18996

244.3

[M-H]-

868.19346

229.2

[M+NH4]+

887.23456

238.3

[M+K]+

908.16390

246.6

[M+H-H2O]+

852.19800

225.7

[M+HCOO]-

914.19894

239.5

[M+CH3COO]-

928.21459

242.8

[M+Na-2H]-

890.17541

222.5

[M]+

869.20019

243.1

[M]-

869.20129

243.1

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

Schembl29567368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe