PubChemLite - Schembl29420330 (C19H26N8O12P2)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=CC(=NC5=O)N)O

InChI

InChI=1S/C19H26N8O12P2/c20-13-1-2-26(19(29)25-13)15-4-10(12(38-15)6-35-40(30,31)32)39-41(33,34)36-5-11-9(28)3-14(37-11)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28H,3-6H2,(H,33,34)(H2,20,25,29)(H2,21,22,23)(H2,30,31,32)

InChIKey

QVVLSVHZGVMJEK-UHFFFAOYSA-N

Compound name

[5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-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]+	621.12184	220.4
[M+Na]+	643.10378	224.9
[M-H]-	619.10728	212.5
[M+NH4]+	638.14838	219.8
[M+K]+	659.07772	224.5
[M+H-H2O]+	603.11182	205.4
[M+HCOO]-	665.11276	221.8
[M+CH3COO]-	679.12841	225.9
[M+Na-2H]-	641.08923	211.0
[M]+	620.11401	219.3
[M]-	620.11511	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.12184

220.4

[M+Na]+

643.10378

224.9

[M-H]-

619.10728

212.5

[M+NH4]+

638.14838

219.8

[M+K]+

659.07772

224.5

[M+H-H2O]+

603.11182

205.4

[M+HCOO]-

665.11276

221.8

[M+CH3COO]-

679.12841

225.9

[M+Na-2H]-

641.08923

211.0

[M]+

620.11401

219.3

[M]-

620.11511

219.3

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

Schembl29420330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe