PubChemLite - Schembl29607650 (C20H27N7O13P2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(CC(O3)N4C=NC5=C(N=CN=C54)N)O

InChI

InChI=1S/C20H27N7O13P2/c1-9-4-26(20(30)25-19(9)29)15-3-11(13(39-15)6-36-41(31,32)33)40-42(34,35)37-5-12-10(28)2-14(38-12)27-8-24-16-17(21)22-7-23-18(16)27/h4,7-8,10-15,28H,2-3,5-6H2,1H3,(H,34,35)(H2,21,22,23)(H,25,29,30)(H2,31,32,33)

InChIKey

KVKIORJPJWXKPG-UHFFFAOYSA-N

Compound name

[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)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]+	636.12148	219.8
[M+Na]+	658.10342	224.5
[M-H]-	634.10692	212.5
[M+NH4]+	653.14802	219.2
[M+K]+	674.07736	222.5
[M+H-H2O]+	618.11146	205.4
[M+HCOO]-	680.11240	221.2
[M+CH3COO]-	694.12805	225.5
[M+Na-2H]-	656.08887	208.8
[M]+	635.11365	216.8
[M]-	635.11475	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.12148

219.8

[M+Na]+

658.10342

224.5

[M-H]-

634.10692

212.5

[M+NH4]+

653.14802

219.2

[M+K]+

674.07736

222.5

[M+H-H2O]+

618.11146

205.4

[M+HCOO]-

680.11240

221.2

[M+CH3COO]-

694.12805

225.5

[M+Na-2H]-

656.08887

208.8

[M]+

635.11365

216.8

[M]-

635.11475

216.8

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

Schembl29607650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe