PubChemLite - [(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (4-methoxyphenyl) hydrogen phosphate (C19H21N2O10P)

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=C(C=C3)OC)O)O

InChI

InChI=1S/C19H21N2O10P/c1-3-4-11-9-21(19(25)20-17(11)24)18-16(23)15(22)14(30-18)10-29-32(26,27)31-13-7-5-12(28-2)6-8-13/h5-9,14-16,18,22-23H,10H2,1-2H3,(H,26,27)(H,20,24,25)/t14-,15-,16+,18-/m1/s1

InChIKey

GKCHSCPVLHEXCK-XLMAVXFVSA-N

Compound name

[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-methoxyphenyl) 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]+	469.10066	196.8
[M+Na]+	491.08260	204.2
[M-H]-	467.08610	196.3
[M+NH4]+	486.12720	198.9
[M+K]+	507.05654	201.9
[M+H-H2O]+	451.09064	179.9
[M+HCOO]-	513.09158	208.6
[M+CH3COO]-	527.10723	228.3
[M+Na-2H]-	489.06805	193.0
[M]+	468.09283	194.6
[M]-	468.09393	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.10066

196.8

[M+Na]+

491.08260

204.2

[M-H]-

467.08610

196.3

[M+NH4]+

486.12720

198.9

[M+K]+

507.05654

201.9

[M+H-H2O]+

451.09064

179.9

[M+HCOO]-

513.09158

208.6

[M+CH3COO]-

527.10723

228.3

[M+Na-2H]-

489.06805

193.0

[M]+

468.09283

194.6

[M]-

468.09393

194.6

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 (4-methoxyphenyl) hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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