PubChemLite - 2'-o-methyl-3'-methyl-3'-deoxy-arabinofuranosyl-thymine-5'-phosphate (C12H19N2O8P)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=C(C(=O)NC2=O)C)COP(=O)(O)O

InChI

InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1

InChIKey

MCXXETKRWYMFCI-TURQNECASA-N

Compound name

[(2S,3R,4R,5R)-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen 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]+	351.09518	173.9
[M+Na]+	373.07712	181.9
[M-H]-	349.08062	174.7
[M+NH4]+	368.12172	183.5
[M+K]+	389.05106	181.3
[M+H-H2O]+	333.08516	164.9
[M+HCOO]-	395.08610	193.9
[M+CH3COO]-	409.10175	205.5
[M+Na-2H]-	371.06257	172.5
[M]+	350.08735	178.2
[M]-	350.08845	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.09518

173.9

[M+Na]+

373.07712

181.9

[M-H]-

349.08062

174.7

[M+NH4]+

368.12172

183.5

[M+K]+

389.05106

181.3

[M+H-H2O]+

333.08516

164.9

[M+HCOO]-

395.08610

193.9

[M+CH3COO]-

409.10175

205.5

[M+Na-2H]-

371.06257

172.5

[M]+

350.08735

178.2

[M]-

350.08845

178.2

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

2'-o-methyl-3'-methyl-3'-deoxy-arabinofuranosyl-thymine-5'-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe