PubChemLite - [(3s,4r,5r)-3,4-diacetoxy-2-(acetoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-tetrahydrofuran-2-yl]methyl acetate (C20H22N2O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1([C@@]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)(C#C)OC(=O)C)COC(=O)C

InChI

InChI=1S/C20H22N2O11/c1-6-20(32-14(5)26)16(31-13(4)25)17(22-8-7-15(27)21-18(22)28)33-19(20,9-29-11(2)23)10-30-12(3)24/h1,7-8,16-17H,9-10H2,2-5H3,(H,21,27,28)/t16-,17+,20-/m0/s1

InChIKey

NJVYZVCOGGHGSQ-QKLQHJQFSA-N

Compound name

[(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methyl acetate

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]+	467.12962	189.4
[M+Na]+	489.11156	198.3
[M-H]-	465.11506	190.9
[M+NH4]+	484.15616	196.8
[M+K]+	505.08550	197.8
[M+H-H2O]+	449.11960	177.4
[M+HCOO]-	511.12054	198.8
[M+CH3COO]-	525.13619	231.4
[M+Na-2H]-	487.09701	187.7
[M]+	466.12179	192.8
[M]-	466.12289	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.12962

189.4

[M+Na]+

489.11156

198.3

[M-H]-

465.11506

190.9

[M+NH4]+

484.15616

196.8

[M+K]+

505.08550

197.8

[M+H-H2O]+

449.11960

177.4

[M+HCOO]-

511.12054

198.8

[M+CH3COO]-

525.13619

231.4

[M+Na-2H]-

487.09701

187.7

[M]+

466.12179

192.8

[M]-

466.12289

192.8

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

[(3s,4r,5r)-3,4-diacetoxy-2-(acetoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-tetrahydrofuran-2-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe