PubChemLite - 3'-o-ac-5'-di(cl3et)ump (C15H17Cl6N2O9P)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)N2C=CC(=O)NC2=O

InChI

InChI=1S/C15H17Cl6N2O9P/c1-8(24)31-9-4-12(23-3-2-11(25)22-13(23)26)32-10(9)5-28-33(27,29-6-14(16,17)18)30-7-15(19,20)21/h2-3,9-10,12H,4-7H2,1H3,(H,22,25,26)/t9-,10+,12+/m0/s1

InChIKey

IELJMLIWRYVBBQ-HOSYDEDBSA-N

Compound name

[(2R,3S,5R)-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

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]+	610.88758	208.7
[M+Na]+	632.86952	213.1
[M-H]-	608.87302	206.9
[M+NH4]+	627.91412	210.7
[M+K]+	648.84346	213.8
[M+H-H2O]+	592.87756	202.2
[M+HCOO]-	654.87850	197.1
[M+CH3COO]-	668.89415	240.5
[M+Na-2H]-	630.85497	206.0
[M]+	609.87975	212.4
[M]-	609.88085	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.88758

208.7

[M+Na]+

632.86952

213.1

[M-H]-

608.87302

206.9

[M+NH4]+

627.91412

210.7

[M+K]+

648.84346

213.8

[M+H-H2O]+

592.87756

202.2

[M+HCOO]-

654.87850

197.1

[M+CH3COO]-

668.89415

240.5

[M+Na-2H]-

630.85497

206.0

[M]+

609.87975

212.4

[M]-

609.88085

212.4

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

3'-o-ac-5'-di(cl3et)ump

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe