PubChemLite - [(2s,5r)-5-[2-oxo-4-(phosphonocarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methoxycarbonylphosphonic acid (C10H13N3O11P2S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](O[C@@H](S1)COC(=O)P(=O)(O)O)N2C=CC(=NC2=O)NC(=O)P(=O)(O)O

InChI

InChI=1S/C10H13N3O11P2S/c14-8-11-5(12-9(15)25(17,18)19)1-2-13(8)6-4-27-7(24-6)3-23-10(16)26(20,21)22/h1-2,6-7H,3-4H2,(H2,17,18,19)(H2,20,21,22)(H,11,12,14,15)/t6-,7+/m1/s1

InChIKey

UKYAQIWVWULHGI-RQJHMYQMSA-N

Compound name

[(2S,5R)-5-[2-oxo-4-(phosphonocarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methoxycarbonylphosphonic acid

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]+	445.98188	180.0
[M+Na]+	467.96382	181.5
[M-H]-	443.96732	177.4
[M+NH4]+	463.00842	183.7
[M+K]+	483.93776	183.7
[M+H-H2O]+	427.97186	168.6
[M+HCOO]-	489.97280	198.3
[M+CH3COO]-	503.98845	216.6
[M+Na-2H]-	465.94927	180.2
[M]+	444.97405	182.1
[M]-	444.97515	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.98188

180.0

[M+Na]+

467.96382

181.5

[M-H]-

443.96732

177.4

[M+NH4]+

463.00842

183.7

[M+K]+

483.93776

183.7

[M+H-H2O]+

427.97186

168.6

[M+HCOO]-

489.97280

198.3

[M+CH3COO]-

503.98845

216.6

[M+Na-2H]-

465.94927

180.2

[M]+

444.97405

182.1

[M]-

444.97515

182.1

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

[(2s,5r)-5-[2-oxo-4-(phosphonocarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methoxycarbonylphosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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