PubChemLite - [(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (4-fluorophenyl) hydrogen phosphate (C18H18FN2O9P)

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)F)O)O

InChI

InChI=1S/C18H18FN2O9P/c1-2-3-10-8-21(18(25)20-16(10)24)17-15(23)14(22)13(29-17)9-28-31(26,27)30-12-6-4-11(19)5-7-12/h4-8,13-15,17,22-23H,9H2,1H3,(H,26,27)(H,20,24,25)/t13-,14-,15+,17-/m1/s1

InChIKey

FFNLHXQPXSWJFZ-PNBKFKSVSA-N

Compound name

[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-fluorophenyl) 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]+	457.08068	193.2
[M+Na]+	479.06262	201.4
[M-H]-	455.06612	191.6
[M+NH4]+	474.10722	195.8
[M+K]+	495.03656	198.0
[M+H-H2O]+	439.07066	175.8
[M+HCOO]-	501.07160	204.3
[M+CH3COO]-	515.08725	225.8
[M+Na-2H]-	477.04807	188.9
[M]+	456.07285	188.6
[M]-	456.07395	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.08068

193.2

[M+Na]+

479.06262

201.4

[M-H]-

455.06612

191.6

[M+NH4]+

474.10722

195.8

[M+K]+

495.03656

198.0

[M+H-H2O]+

439.07066

175.8

[M+HCOO]-

501.07160

204.3

[M+CH3COO]-

515.08725

225.8

[M+Na-2H]-

477.04807

188.9

[M]+

456.07285

188.6

[M]-

456.07395

188.6

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-fluorophenyl) hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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