PubChemLite - Schembl29424735 (C19H26N8O13P2)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=NC5=C4N=C(NC5=O)N)O

InChI

InChI=1S/C19H26N8O13P2/c20-12-1-2-26(19(30)23-12)13-3-8(28)10(38-13)5-37-42(34,35)40-9-4-14(39-11(9)6-36-41(31,32)33)27-7-22-15-16(27)24-18(21)25-17(15)29/h1-2,7-11,13-14,28H,3-6H2,(H,34,35)(H2,20,23,30)(H2,31,32,33)(H3,21,24,25,29)

InChIKey

IBZPKQZTZXRCKY-UHFFFAOYSA-N

Compound name

[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 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]+	637.11672	221.6
[M+Na]+	659.09866	225.8
[M-H]-	635.10216	213.9
[M+NH4]+	654.14326	221.0
[M+K]+	675.07260	225.7
[M+H-H2O]+	619.10670	207.0
[M+HCOO]-	681.10764	222.9
[M+CH3COO]-	695.12329	227.0
[M+Na-2H]-	657.08411	212.5
[M]+	636.10889	219.9
[M]-	636.10999	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.11672

221.6

[M+Na]+

659.09866

225.8

[M-H]-

635.10216

213.9

[M+NH4]+

654.14326

221.0

[M+K]+

675.07260

225.7

[M+H-H2O]+

619.10670

207.0

[M+HCOO]-

681.10764

222.9

[M+CH3COO]-

695.12329

227.0

[M+Na-2H]-

657.08411

212.5

[M]+

636.10889

219.9

[M]-

636.10999

219.9

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

Schembl29424735

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe