PubChemLite - 18883-94-8 (C10H17N2O13P3S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H17N2O13P3S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(23-8)4-22-28(21,29)25-27(19,20)24-26(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,29)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+,28?/m0/s1

InChIKey

PXHHTOSRELKWOE-MXWQNOQOSA-N

Compound name

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate

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]+	498.97371	189.3
[M+Na]+	520.95565	190.1
[M-H]-	496.95915	183.2
[M+NH4]+	516.00025	193.9
[M+K]+	536.92959	193.0
[M+H-H2O]+	480.96369	176.3
[M+HCOO]-	542.96463	219.9
[M+CH3COO]-	556.98028	222.5
[M+Na-2H]-	518.94110	193.5
[M]+	497.96588	192.3
[M]-	497.96698	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.97371

189.3

[M+Na]+

520.95565

190.1

[M-H]-

496.95915

183.2

[M+NH4]+

516.00025

193.9

[M+K]+

536.92959

193.0

[M+H-H2O]+

480.96369

176.3

[M+HCOO]-

542.96463

219.9

[M+CH3COO]-

556.98028

222.5

[M+Na-2H]-

518.94110

193.5

[M]+

497.96588

192.3

[M]-

497.96698

192.3

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

18883-94-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe