PubChemLite - [(2r,3s,5r)-3-acetoxy-5-[5-(diethoxymethyl)-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl acetate (C18H26N2O9)

Structural Information

Molecular Formula

SMILES

CCOC(C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OCC

InChI

InChI=1S/C18H26N2O9/c1-5-25-17(26-6-2)12-8-20(18(24)19-16(12)23)15-7-13(28-11(4)22)14(29-15)9-27-10(3)21/h8,13-15,17H,5-7,9H2,1-4H3,(H,19,23,24)/t13-,14+,15+/m0/s1

InChIKey

WQGBHNPMJPZECS-RRFJBIMHSA-N

Compound name

[(2R,3S,5R)-3-acetyloxy-5-[5-(diethoxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-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]+	415.17110	189.5
[M+Na]+	437.15304	195.1
[M-H]-	413.15654	193.1
[M+NH4]+	432.19764	196.8
[M+K]+	453.12698	195.9
[M+H-H2O]+	397.16108	181.2
[M+HCOO]-	459.16202	204.8
[M+CH3COO]-	473.17767	221.8
[M+Na-2H]-	435.13849	185.9
[M]+	414.16327	197.8
[M]-	414.16437	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.17110

189.5

[M+Na]+

437.15304

195.1

[M-H]-

413.15654

193.1

[M+NH4]+

432.19764

196.8

[M+K]+

453.12698

195.9

[M+H-H2O]+

397.16108

181.2

[M+HCOO]-

459.16202

204.8

[M+CH3COO]-

473.17767

221.8

[M+Na-2H]-

435.13849

185.9

[M]+

414.16327

197.8

[M]-

414.16437

197.8

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

[(2r,3s,5r)-3-acetoxy-5-[5-(diethoxymethyl)-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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