PubChemLite - Chembl3143217 (C16H19Cl6N2O9P)

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)OC(=O)C

InChI

InChI=1S/C16H19Cl6N2O9P/c1-8-4-24(14(27)23-13(8)26)12-3-10(32-9(2)25)11(33-12)5-29-34(28,30-6-15(17,18)19)31-7-16(20,21)22/h4,10-12H,3,5-7H2,1-2H3,(H,23,26,27)/t10-,11+,12+/m0/s1

InChIKey

TVVBXQIMKBRGJV-QJPTWQEYSA-N

Compound name

[(2R,3S,5R)-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]-5-(5-methyl-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]+	624.90322	212.5
[M+Na]+	646.88516	217.3
[M-H]-	622.88866	210.9
[M+NH4]+	641.92976	214.3
[M+K]+	662.85910	217.9
[M+H-H2O]+	606.89320	206.2
[M+HCOO]-	668.89414	200.7
[M+CH3COO]-	682.90979	243.9
[M+Na-2H]-	644.87061	209.0
[M]+	623.89539	216.8
[M]-	623.89649	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.90322

212.5

[M+Na]+

646.88516

217.3

[M-H]-

622.88866

210.9

[M+NH4]+

641.92976

214.3

[M+K]+

662.85910

217.9

[M+H-H2O]+

606.89320

206.2

[M+HCOO]-

668.89414

200.7

[M+CH3COO]-

682.90979

243.9

[M+Na-2H]-

644.87061

209.0

[M]+

623.89539

216.8

[M]-

623.89649

216.8

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

Chembl3143217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe