PubChemLite - [(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ethyl hydrogen phosphate (C14H19N2O9P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=C(C(=O)NC2=O)C#CC)O)O

InChI

InChI=1S/C14H19N2O9P/c1-3-5-8-6-16(14(20)15-12(8)19)13-11(18)10(17)9(25-13)7-24-26(21,22)23-4-2/h6,9-11,13,17-18H,4,7H2,1-2H3,(H,21,22)(H,15,19,20)/t9-,10-,11+,13-/m1/s1

InChIKey

PGIIOWGPIGZWRE-HNCHTBHHSA-N

Compound name

[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl 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]+	391.09010	176.4
[M+Na]+	413.07204	184.4
[M-H]-	389.07554	173.4
[M+NH4]+	408.11664	182.1
[M+K]+	429.04598	182.9
[M+H-H2O]+	373.08008	161.1
[M+HCOO]-	435.08102	188.9
[M+CH3COO]-	449.09667	214.7
[M+Na-2H]-	411.05749	173.7
[M]+	390.08227	174.0
[M]-	390.08337	174.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.09010

176.4

[M+Na]+

413.07204

184.4

[M-H]-

389.07554

173.4

[M+NH4]+

408.11664

182.1

[M+K]+

429.04598

182.9

[M+H-H2O]+

373.08008

161.1

[M+HCOO]-

435.08102

188.9

[M+CH3COO]-

449.09667

214.7

[M+Na-2H]-

411.05749

173.7

[M]+

390.08227

174.0

[M]-

390.08337

174.0

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 ethyl hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe