PubChemLite - [(2s,5r)-5-[4-(dimethoxyphosphorylcarbonylamino)-2-oxo-pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl dimethoxyphosphorylformate (C14H21N3O11P2S)

Structural Information

Molecular Formula

SMILES

COP(=O)(C(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)COC(=O)P(=O)(OC)OC)OC

InChI

InChI=1S/C14H21N3O11P2S/c1-23-29(21,24-2)13(19)16-9-5-6-17(12(18)15-9)10-8-31-11(28-10)7-27-14(20)30(22,25-3)26-4/h5-6,10-11H,7-8H2,1-4H3,(H,15,16,18,19)/t10-,11+/m1/s1

InChIKey

UAXLWWBWVATIOL-MNOVXSKESA-N

Compound name

[(2S,5R)-5-[4-(dimethoxyphosphorylcarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl dimethoxyphosphorylformate

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]+	502.04448	193.6
[M+Na]+	524.02642	195.6
[M-H]-	500.02992	196.1
[M+NH4]+	519.07102	198.1
[M+K]+	540.00036	200.1
[M+H-H2O]+	484.03446	181.2
[M+HCOO]-	546.03540	217.0
[M+CH3COO]-	560.05105	235.6
[M+Na-2H]-	522.01187	194.2
[M]+	501.03665	204.6
[M]-	501.03775	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.04448

193.6

[M+Na]+

524.02642

195.6

[M-H]-

500.02992

196.1

[M+NH4]+

519.07102

198.1

[M+K]+

540.00036

200.1

[M+H-H2O]+

484.03446

181.2

[M+HCOO]-

546.03540

217.0

[M+CH3COO]-

560.05105

235.6

[M+Na-2H]-

522.01187

194.2

[M]+

501.03665

204.6

[M]-

501.03775

204.6

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

[(2s,5r)-5-[4-(dimethoxyphosphorylcarbonylamino)-2-oxo-pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl dimethoxyphosphorylformate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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