PubChemLite - [(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 2,2,2-trichloroethyl hydrogen phosphate (C14H16Cl3N2O9P)

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)OCC(Cl)(Cl)Cl)O)O

InChI

InChI=1S/C14H16Cl3N2O9P/c1-2-3-7-4-19(13(23)18-11(7)22)12-10(21)9(20)8(28-12)5-26-29(24,25)27-6-14(15,16)17/h4,8-10,12,20-21H,5-6H2,1H3,(H,24,25)(H,18,22,23)/t8-,9-,10+,12-/m1/s1

InChIKey

WTCUIGGLCQPOJD-MWGHHZFTSA-N

Compound name

[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2,2-trichloroethyl 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]+	492.97318	187.1
[M+Na]+	514.95512	196.7
[M-H]-	490.95862	184.6
[M+NH4]+	509.99972	191.5
[M+K]+	530.92906	193.0
[M+H-H2O]+	474.96316	175.2
[M+HCOO]-	536.96410	185.8
[M+CH3COO]-	550.97975	225.2
[M+Na-2H]-	512.94057	185.4
[M]+	491.96535	187.2
[M]-	491.96645	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.97318

187.1

[M+Na]+

514.95512

196.7

[M-H]-

490.95862

184.6

[M+NH4]+

509.99972

191.5

[M+K]+

530.92906

193.0

[M+H-H2O]+

474.96316

175.2

[M+HCOO]-

536.96410

185.8

[M+CH3COO]-

550.97975

225.2

[M+Na-2H]-

512.94057

185.4

[M]+

491.96535

187.2

[M]-

491.96645

187.2

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 2,2,2-trichloroethyl hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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