PubChemLite - 1-[2,3,5,6-tetra-o-acetyl-3-c-ethynyl-.beta.-d-allo-hexofuranosyl]uracil (C20H22N2O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@H]([C@@H]1[C@@]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)(C#C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C20H22N2O11/c1-6-20(33-13(5)26)16(14(30-11(3)24)9-29-10(2)23)32-18(17(20)31-12(4)25)22-8-7-15(27)21-19(22)28/h1,7-8,14,16-18H,9H2,2-5H3,(H,21,27,28)/t14-,16-,17+,18-,20-/m1/s1

InChIKey

UJBCZDLXKAJHQM-UVNCQSPWSA-N

Compound name

[(2R)-2-acetyloxy-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]ethyl] 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	191.4
[M+Na]+	489.11156	198.8
[M-H]-	465.11506	192.6
[M+NH4]+	484.15616	196.7
[M+K]+	505.08550	199.1
[M+H-H2O]+	449.11960	178.3
[M+HCOO]-	511.12054	199.8
[M+CH3COO]-	525.13619	232.7
[M+Na-2H]-	487.09701	186.9
[M]+	466.12179	193.6
[M]-	466.12289	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.12962

191.4

[M+Na]+

489.11156

198.8

[M-H]-

465.11506

192.6

[M+NH4]+

484.15616

196.7

[M+K]+

505.08550

199.1

[M+H-H2O]+

449.11960

178.3

[M+HCOO]-

511.12054

199.8

[M+CH3COO]-

525.13619

232.7

[M+Na-2H]-

487.09701

186.9

[M]+

466.12179

193.6

[M]-

466.12289

193.6

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

1-[2,3,5,6-tetra-o-acetyl-3-c-ethynyl-.beta.-d-allo-hexofuranosyl]uracil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe