PubChemLite - [(3s,4r,5r)-3,4-diacetoxy-2-(acetoxymethyl)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-ethynyl-tetrahydrofuran-2-yl]methyl acetate (C20H23N3O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H23N3O10/c1-6-20(32-14(5)27)16(31-13(4)26)17(23-8-7-15(21)22-18(23)28)33-19(20,9-29-11(2)24)10-30-12(3)25/h1,7-8,16-17H,9-10H2,2-5H3,(H2,21,22,28)/t16-,17+,20-/m0/s1

InChIKey

COFPBCIKOPZXLW-QKLQHJQFSA-N

Compound name

[(3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-amino-2-oxopyrimidin-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]+	466.14562	192.9
[M+Na]+	488.12756	201.1
[M-H]-	464.13106	195.0
[M+NH4]+	483.17216	200.5
[M+K]+	504.10150	201.2
[M+H-H2O]+	448.13560	180.3
[M+HCOO]-	510.13654	203.5
[M+CH3COO]-	524.15219	236.1
[M+Na-2H]-	486.11301	190.7
[M]+	465.13779	195.6
[M]-	465.13889	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.14562

192.9

[M+Na]+

488.12756

201.1

[M-H]-

464.13106

195.0

[M+NH4]+

483.17216

200.5

[M+K]+

504.10150

201.2

[M+H-H2O]+

448.13560

180.3

[M+HCOO]-

510.13654

203.5

[M+CH3COO]-

524.15219

236.1

[M+Na-2H]-

486.11301

190.7

[M]+

465.13779

195.6

[M]-

465.13889

195.6

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-(4-amino-2-oxo-pyrimidin-1-yl)-3-ethynyl-tetrahydrofuran-2-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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