PubChemLite - [(2r,3s,5r)-2-(hydroxymethyl)-5-[5-[(e)-2-iodovinyl]-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-3-yl] 1-methyl-4h-pyridine-3-carboxylate (C18H20IN3O6)

Structural Information

Molecular Formula

SMILES

CN1C=CCC(=C1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)/C=C/I

InChI

InChI=1S/C18H20IN3O6/c1-21-6-2-3-12(8-21)17(25)28-13-7-15(27-14(13)10-23)22-9-11(4-5-19)16(24)20-18(22)26/h2,4-6,8-9,13-15,23H,3,7,10H2,1H3,(H,20,24,26)/b5-4+/t13-,14+,15+/m0/s1

InChIKey

RQXLNODVTJUCKJ-NMJJRHIFSA-N

Compound name

[(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate

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]+	502.04695	197.4
[M+Na]+	524.02889	197.5
[M-H]-	500.03239	194.5
[M+NH4]+	519.07349	199.1
[M+K]+	540.00283	199.2
[M+H-H2O]+	484.03693	184.2
[M+HCOO]-	546.03787	206.0
[M+CH3COO]-	560.05352	221.1
[M+Na-2H]-	522.01434	183.1
[M]+	501.03912	194.8
[M]-	501.04022	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.04695

197.4

[M+Na]+

524.02889

197.5

[M-H]-

500.03239

194.5

[M+NH4]+

519.07349

199.1

[M+K]+

540.00283

199.2

[M+H-H2O]+

484.03693

184.2

[M+HCOO]-

546.03787

206.0

[M+CH3COO]-

560.05352

221.1

[M+Na-2H]-

522.01434

183.1

[M]+

501.03912

194.8

[M]-

501.04022

194.8

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

[(2r,3s,5r)-2-(hydroxymethyl)-5-[5-[(e)-2-iodovinyl]-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-3-yl] 1-methyl-4h-pyridine-3-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe