PubChemLite - [(2r)-3-hydroxy-2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-3a-yl] methanesulfonate (C12H14N2O9S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C(C3(C(O2)COC3=O)OS(=O)(=O)C)O

InChI

InChI=1S/C12H14N2O9S/c1-5-3-14(11(18)13-8(5)16)9-7(15)12(23-24(2,19)20)6(22-9)4-21-10(12)17/h3,6-7,9,15H,4H2,1-2H3,(H,13,16,18)/t6?,7?,9-,12?/m1/s1

InChIKey

UJQFIRLFBLCWGR-UYOLQPBPSA-N

Compound name

[(2R)-3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-3a-yl] methanesulfonate

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]+	363.04928	171.1
[M+Na]+	385.03122	181.9
[M-H]-	361.03472	176.5
[M+NH4]+	380.07582	184.4
[M+K]+	401.00516	181.9
[M+H-H2O]+	345.03926	168.7
[M+HCOO]-	407.04020	182.0
[M+CH3COO]-	421.05585	204.1
[M+Na-2H]-	383.01667	174.3
[M]+	362.04145	178.8
[M]-	362.04255	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.04928

171.1

[M+Na]+

385.03122

181.9

[M-H]-

361.03472

176.5

[M+NH4]+

380.07582

184.4

[M+K]+

401.00516

181.9

[M+H-H2O]+

345.03926

168.7

[M+HCOO]-

407.04020

182.0

[M+CH3COO]-

421.05585

204.1

[M+Na-2H]-

383.01667

174.3

[M]+

362.04145

178.8

[M]-

362.04255

178.8

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

[(2r)-3-hydroxy-2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-3a-yl] methanesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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