PubChemLite - Methyl (2s)-2-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]oxypropanoate (C20H23N2O9P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(OC3=CC=CC=C3)O[C@@H](C)C(=O)OC

InChI

InChI=1S/C20H23N2O9P/c1-13-11-22(20(25)21-18(13)23)17-10-9-16(29-17)12-28-32(26,30-14(2)19(24)27-3)31-15-7-5-4-6-8-15/h4-11,14,16-17H,12H2,1-3H3,(H,21,23,25)/t14-,16-,17+,32?/m0/s1

InChIKey

GGTDKKGLJWETMU-VRWHETOPSA-N

Compound name

methyl (2S)-2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate

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]+	467.12138	200.5
[M+Na]+	489.10332	205.3
[M-H]-	465.10682	206.4
[M+NH4]+	484.14792	205.1
[M+K]+	505.07726	206.1
[M+H-H2O]+	449.11136	188.4
[M+HCOO]-	511.11230	221.8
[M+CH3COO]-	525.12795	229.1
[M+Na-2H]-	487.08877	198.5
[M]+	466.11355	208.0
[M]-	466.11465	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.12138

200.5

[M+Na]+

489.10332

205.3

[M-H]-

465.10682

206.4

[M+NH4]+

484.14792

205.1

[M+K]+

505.07726

206.1

[M+H-H2O]+

449.11136

188.4

[M+HCOO]-

511.11230

221.8

[M+CH3COO]-

525.12795

229.1

[M+Na-2H]-

487.08877

198.5

[M]+

466.11355

208.0

[M]-

466.11465

208.0

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

Methyl (2s)-2-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]oxypropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe