PubChemLite - Schembl29390779 (C18H26N6O13P2)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=CC(=NC4=O)N)O

InChI

InChI=1S/C18H26N6O13P2/c19-13-1-3-23(17(26)21-13)15-5-9(25)11(35-15)7-34-39(31,32)37-10-6-16(24-4-2-14(20)22-18(24)27)36-12(10)8-33-38(28,29)30/h1-4,9-12,15-16,25H,5-8H2,(H,31,32)(H2,19,21,26)(H2,20,22,27)(H2,28,29,30)

InChIKey

HTZKKVLICDYWHR-UHFFFAOYSA-N

Compound name

[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-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]+	597.11061	220.1
[M+Na]+	619.09255	223.6
[M-H]-	595.09605	214.4
[M+NH4]+	614.13715	219.8
[M+K]+	635.06649	222.0
[M+H-H2O]+	579.10059	205.8
[M+HCOO]-	641.10153	221.9
[M+CH3COO]-	655.11718	255.1
[M+Na-2H]-	617.07800	220.3
[M]+	596.10278	217.7
[M]-	596.10388	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.11061

220.1

[M+Na]+

619.09255

223.6

[M-H]-

595.09605

214.4

[M+NH4]+

614.13715

219.8

[M+K]+

635.06649

222.0

[M+H-H2O]+

579.10059

205.8

[M+HCOO]-

641.10153

221.9

[M+CH3COO]-

655.11718

255.1

[M+Na-2H]-

617.07800

220.3

[M]+

596.10278

217.7

[M]-

596.10388

217.7

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

Schembl29390779

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe