PubChemLite - Schembl8631153 (C20H23Cl2N3O6)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)[C@H](C)OC3=C(C=C(C=C3)Cl)Cl)O

InChI

InChI=1S/C20H23Cl2N3O6/c1-3-11-9-25(20(29)24-19(11)28)17-7-14(26)16(31-17)8-23-18(27)10(2)30-15-5-4-12(21)6-13(15)22/h4-6,9-10,14,16-17,26H,3,7-8H2,1-2H3,(H,23,27)(H,24,28,29)/t10-,14-,16+,17+/m0/s1

InChIKey

UWSLGDQYIVTTGA-JWSRLSBWSA-N

Compound name

(2S)-2-(2,4-dichlorophenoxy)-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide

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]+	472.10368	205.3
[M+Na]+	494.08562	213.1
[M-H]-	470.08912	210.9
[M+NH4]+	489.13022	211.2
[M+K]+	510.05956	208.1
[M+H-H2O]+	454.09366	197.4
[M+HCOO]-	516.09460	211.4
[M+CH3COO]-	530.11025	230.8
[M+Na-2H]-	492.07107	200.7
[M]+	471.09585	210.7
[M]-	471.09695	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.10368

205.3

[M+Na]+

494.08562

213.1

[M-H]-

470.08912

210.9

[M+NH4]+

489.13022

211.2

[M+K]+

510.05956

208.1

[M+H-H2O]+

454.09366

197.4

[M+HCOO]-

516.09460

211.4

[M+CH3COO]-

530.11025

230.8

[M+Na-2H]-

492.07107

200.7

[M]+

471.09585

210.7

[M]-

471.09695

210.7

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

Schembl8631153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe