PubChemLite - [(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phenyl hydrogen phosphate (C18H19N2O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H19N2O9P/c1-2-6-11-9-20(18(24)19-16(11)23)17-15(22)14(21)13(28-17)10-27-30(25,26)29-12-7-4-3-5-8-12/h3-5,7-9,13-15,17,21-22H,10H2,1H3,(H,25,26)(H,19,23,24)/t13-,14-,15+,17-/m1/s1

InChIKey

UNDYIHCSTWMFFF-PNBKFKSVSA-N

Compound name

[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phenyl hydrogen phosphate

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]+	439.09010	192.2
[M+Na]+	461.07204	199.8
[M-H]-	437.07554	191.4
[M+NH4]+	456.11664	195.3
[M+K]+	477.04598	196.5
[M+H-H2O]+	421.08008	175.3
[M+HCOO]-	483.08102	204.2
[M+CH3COO]-	497.09667	222.1
[M+Na-2H]-	459.05749	188.8
[M]+	438.08227	188.1
[M]-	438.08337	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.09010

192.2

[M+Na]+

461.07204

199.8

[M-H]-

437.07554

191.4

[M+NH4]+

456.11664

195.3

[M+K]+

477.04598

196.5

[M+H-H2O]+

421.08008

175.3

[M+HCOO]-

483.08102

204.2

[M+CH3COO]-

497.09667

222.1

[M+Na-2H]-

459.05749

188.8

[M]+

438.08227

188.1

[M]-

438.08337

188.1

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

[(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phenyl hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe