PubChemLite - (2,6-dimethylphenyl) [(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate (C20H23N2O9P)

Structural Information

Molecular Formula

SMILES

CC#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3=C(C=CC=C3C)C)O)O

InChI

InChI=1S/C20H23N2O9P/c1-4-6-13-9-22(20(26)21-18(13)25)19-16(24)15(23)14(30-19)10-29-32(27,28)31-17-11(2)7-5-8-12(17)3/h5,7-9,14-16,19,23-24H,10H2,1-3H3,(H,27,28)(H,21,25,26)/t14-,15-,16+,19-/m1/s1

InChIKey

WMPWIQZNKGNLNK-OAFZBRQQSA-N

Compound name

(2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-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]+	467.12138	200.3
[M+Na]+	489.10332	208.5
[M-H]-	465.10682	200.1
[M+NH4]+	484.14792	202.9
[M+K]+	505.07726	205.3
[M+H-H2O]+	449.11136	183.8
[M+HCOO]-	511.11230	211.7
[M+CH3COO]-	525.12795	230.0
[M+Na-2H]-	487.08877	195.0
[M]+	466.11355	197.7
[M]-	466.11465	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.12138

200.3

[M+Na]+

489.10332

208.5

[M-H]-

465.10682

200.1

[M+NH4]+

484.14792

202.9

[M+K]+

505.07726

205.3

[M+H-H2O]+

449.11136

183.8

[M+HCOO]-

511.11230

211.7

[M+CH3COO]-

525.12795

230.0

[M+Na-2H]-

487.08877

195.0

[M]+

466.11355

197.7

[M]-

466.11465

197.7

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

(2,6-dimethylphenyl) [(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe