PubChemLite - Schembl9818251 (C14H17Cl6N2O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O

InChI

InChI=1S/C14H17Cl6N2O8P/c1-7-3-22(12(25)21-11(7)24)10-2-8(23)9(30-10)4-27-31(26,28-5-13(15,16)17)29-6-14(18,19)20/h3,8-10,23H,2,4-6H2,1H3,(H,21,24,25)/t8-,9+,10+/m0/s1

InChIKey

LZYOFPUKESRPSE-IVZWLZJFSA-N

Compound name

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(2,2,2-trichloroethyl) 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]+	582.89268	207.4
[M+Na]+	604.87462	212.5
[M-H]-	580.87812	204.3
[M+NH4]+	599.91922	209.9
[M+K]+	620.84856	212.1
[M+H-H2O]+	564.88266	201.1
[M+HCOO]-	626.88360	195.0
[M+CH3COO]-	640.89925	236.4
[M+Na-2H]-	602.86007	204.2
[M]+	581.88485	209.2
[M]-	581.88595	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.89268

207.4

[M+Na]+

604.87462

212.5

[M-H]-

580.87812

204.3

[M+NH4]+

599.91922

209.9

[M+K]+

620.84856

212.1

[M+H-H2O]+

564.88266

201.1

[M+HCOO]-

626.88360

195.0

[M+CH3COO]-

640.89925

236.4

[M+Na-2H]-

602.86007

204.2

[M]+

581.88485

209.2

[M]-

581.88595

209.2

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

Schembl9818251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe