PubChemLite - [[(1s,2s,4r)-1-ethynyl-2-hydroxy-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)cyclopentyl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate (C13H19N2O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](C2)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C#C)O

InChI

InChI=1S/C13H19N2O13P3/c1-3-13(7-26-30(22,23)28-31(24,25)27-29(19,20)21)5-9(4-10(13)16)15-6-8(2)11(17)14-12(15)18/h1,6,9-10,16H,4-5,7H2,2H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t9-,10-,13+/m0/s1

InChIKey

GJKLXHJSNGZDEQ-OUJBWJOFSA-N

Compound name

[[(1S,2S,4R)-1-ethynyl-2-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-hydroxyphosphoryl] phosphono 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]+	505.01728	186.9
[M+Na]+	526.99922	190.7
[M-H]-	503.00272	179.5
[M+NH4]+	522.04382	203.9
[M+K]+	542.97316	192.8
[M+H-H2O]+	487.00726	170.5
[M+HCOO]-	549.00820	223.6
[M+CH3COO]-	563.02385	228.3
[M+Na-2H]-	524.98467	204.0
[M]+	504.00945	183.8
[M]-	504.01055	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.01728

186.9

[M+Na]+

526.99922

190.7

[M-H]-

503.00272

179.5

[M+NH4]+

522.04382

203.9

[M+K]+

542.97316

192.8

[M+H-H2O]+

487.00726

170.5

[M+HCOO]-

549.00820

223.6

[M+CH3COO]-

563.02385

228.3

[M+Na-2H]-

524.98467

204.0

[M]+

504.00945

183.8

[M]-

504.01055

183.8

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

[[(1s,2s,4r)-1-ethynyl-2-hydroxy-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)cyclopentyl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe