PubChemLite - 2,4(1h,3h)-pyrimidinedione, 1-[2,5-dideoxy-5-[(phenoxyacetyl)amino]-.beta.-d-erythro-pentofuranosyl]-5-ethyl- (C19H23N3O6)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)COC3=CC=CC=C3)O

InChI

InChI=1S/C19H23N3O6/c1-2-12-10-22(19(26)21-18(12)25)17-8-14(23)15(28-17)9-20-16(24)11-27-13-6-4-3-5-7-13/h3-7,10,14-15,17,23H,2,8-9,11H2,1H3,(H,20,24)(H,21,25,26)/t14-,15+,17+/m0/s1

InChIKey

JWDKTRRSWTVUNG-ZMSDIMECSA-N

Compound name

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

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]+	390.16598	189.4
[M+Na]+	412.14792	195.3
[M-H]-	388.15142	195.1
[M+NH4]+	407.19252	196.5
[M+K]+	428.12186	191.9
[M+H-H2O]+	372.15596	179.7
[M+HCOO]-	434.15690	206.3
[M+CH3COO]-	448.17255	216.9
[M+Na-2H]-	410.13337	188.7
[M]+	389.15815	190.5
[M]-	389.15925	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.16598

189.4

[M+Na]+

412.14792

195.3

[M-H]-

388.15142

195.1

[M+NH4]+

407.19252

196.5

[M+K]+

428.12186

191.9

[M+H-H2O]+

372.15596

179.7

[M+HCOO]-

434.15690

206.3

[M+CH3COO]-

448.17255

216.9

[M+Na-2H]-

410.13337

188.7

[M]+

389.15815

190.5

[M]-

389.15925

190.5

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

2,4(1h,3h)-pyrimidinedione, 1-[2,5-dideoxy-5-[(phenoxyacetyl)amino]-.beta.-d-erythro-pentofuranosyl]-5-ethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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