PubChemLite - Schembl29534179 (C20H27N7O14P2)

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=C4N=C(NC5=O)N)O

InChI

InChI=1S/C20H27N7O14P2/c1-8-4-26(20(31)25-17(8)29)14-3-10(12(40-14)6-37-42(32,33)34)41-43(35,36)38-5-11-9(28)2-13(39-11)27-7-22-15-16(27)23-19(21)24-18(15)30/h4,7,9-14,28H,2-3,5-6H2,1H3,(H,35,36)(H,25,29,31)(H2,32,33,34)(H3,21,23,24,30)

InChIKey

ZFIRCURJIFYLBJ-UHFFFAOYSA-N

Compound name

[5-(2-amino-6-oxo-1H-purin-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]+	652.11641	221.0
[M+Na]+	674.09835	225.4
[M-H]-	650.10185	213.9
[M+NH4]+	669.14295	220.4
[M+K]+	690.07229	223.7
[M+H-H2O]+	634.10639	207.0
[M+HCOO]-	696.10733	222.4
[M+CH3COO]-	710.12298	226.6
[M+Na-2H]-	672.08380	210.4
[M]+	651.10858	217.5
[M]-	651.10968	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.11641

221.0

[M+Na]+

674.09835

225.4

[M-H]-

650.10185

213.9

[M+NH4]+

669.14295

220.4

[M+K]+

690.07229

223.7

[M+H-H2O]+

634.10639

207.0

[M+HCOO]-

696.10733

222.4

[M+CH3COO]-

710.12298

226.6

[M+Na-2H]-

672.08380

210.4

[M]+

651.10858

217.5

[M]-

651.10968

217.5

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

Schembl29534179

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe