PubChemLite - Ty6xn54nr4 (C15H23N2O9P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CP(=O)(OC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O

InChI

InChI=1S/C15H23N2O9P/c1-4-24-13(19)8-27(22,23-3)25-7-11-10(18)5-12(26-11)17-6-9(2)14(20)16-15(17)21/h6,10-12,18H,4-5,7-8H2,1-3H3,(H,16,20,21)/t10-,11+,12+,27?/m0/s1

InChIKey

TWNCWXXDFUWGKI-AXNJWONOSA-N

Compound name

ethyl 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]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]+	407.12138	186.1
[M+Na]+	429.10332	192.0
[M-H]-	405.10682	187.4
[M+NH4]+	424.14792	193.5
[M+K]+	445.07726	192.5
[M+H-H2O]+	389.11136	176.2
[M+HCOO]-	451.11230	206.0
[M+CH3COO]-	465.12795	216.9
[M+Na-2H]-	427.08877	183.8
[M]+	406.11355	192.8
[M]-	406.11465	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.12138

186.1

[M+Na]+

429.10332

192.0

[M-H]-

405.10682

187.4

[M+NH4]+

424.14792

193.5

[M+K]+

445.07726

192.5

[M+H-H2O]+

389.11136

176.2

[M+HCOO]-

451.11230

206.0

[M+CH3COO]-

465.12795

216.9

[M+Na-2H]-

427.08877

183.8

[M]+

406.11355

192.8

[M]-

406.11465

192.8

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

Ty6xn54nr4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe