PubChemLite - 2,4(1h,3h)-pyrimidinedione, 1-[2-deoxy-5-o-[(ethoxycarbonyl)hydroxyphosphinyl]-4-thio-b-d-erythro-pentofuranosyl]-5-ethyl- (C14H21N2O8PS)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)COP(=O)(C(=O)OCC)O)O

InChI

InChI=1S/C14H21N2O8PS/c1-3-8-6-16(13(19)15-12(8)18)11-5-9(17)10(26-11)7-24-25(21,22)14(20)23-4-2/h6,9-11,17H,3-5,7H2,1-2H3,(H,21,22)(H,15,18,19)/t9-,10+,11+/m0/s1

InChIKey

IPAQUOWAHBITBY-HBNTYKKESA-N

Compound name

ethoxycarbonyl-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy]phosphinic acid

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]+	409.08290	184.5
[M+Na]+	431.06484	190.0
[M-H]-	407.06834	183.9
[M+NH4]+	426.10944	193.1
[M+K]+	447.03878	187.6
[M+H-H2O]+	391.07288	175.5
[M+HCOO]-	453.07382	199.5
[M+CH3COO]-	467.08947	212.6
[M+Na-2H]-	429.05029	179.7
[M]+	408.07507	189.1
[M]-	408.07617	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.08290

184.5

[M+Na]+

431.06484

190.0

[M-H]-

407.06834

183.9

[M+NH4]+

426.10944

193.1

[M+K]+

447.03878

187.6

[M+H-H2O]+

391.07288

175.5

[M+HCOO]-

453.07382

199.5

[M+CH3COO]-

467.08947

212.6

[M+Na-2H]-

429.05029

179.7

[M]+

408.07507

189.1

[M]-

408.07617

189.1

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-deoxy-5-o-[(ethoxycarbonyl)hydroxyphosphinyl]-4-thio-b-d-erythro-pentofuranosyl]-5-ethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe