PubChemLite - Schembl29430509 (C19H27N5O14P2)

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=CC(=NC4=O)N)O

InChI

InChI=1S/C19H27N5O14P2/c1-9-6-24(19(28)22-17(9)26)16-5-11(13(37-16)8-34-39(29,30)31)38-40(32,33)35-7-12-10(25)4-15(36-12)23-3-2-14(20)21-18(23)27/h2-3,6,10-13,15-16,25H,4-5,7-8H2,1H3,(H,32,33)(H2,20,21,27)(H,22,26,28)(H2,29,30,31)

InChIKey

NNBMRGPSPZLYDL-UHFFFAOYSA-N

Compound name

[5-(4-amino-2-oxopyrimidin-1-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]+	612.11025	219.3
[M+Na]+	634.09219	223.1
[M-H]-	610.09569	214.2
[M+NH4]+	629.13679	219.0
[M+K]+	650.06613	219.8
[M+H-H2O]+	594.10023	205.6
[M+HCOO]-	656.10117	221.2
[M+CH3COO]-	670.11682	254.3
[M+Na-2H]-	632.07764	218.0
[M]+	611.10242	215.0
[M]-	611.10352	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.11025

219.3

[M+Na]+

634.09219

223.1

[M-H]-

610.09569

214.2

[M+NH4]+

629.13679

219.0

[M+K]+

650.06613

219.8

[M+H-H2O]+

594.10023

205.6

[M+HCOO]-

656.10117

221.2

[M+CH3COO]-

670.11682

254.3

[M+Na-2H]-

632.07764

218.0

[M]+

611.10242

215.0

[M]-

611.10352

215.0

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

Schembl29430509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe