PubChemLite - [hydroxy-[[(2s,3s,5r)-3-(methylcarbamoyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (C12H20N3O14P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)NC

InChI

InChI=1S/C12H20N3O14P3/c1-6-4-15(12(18)14-10(6)16)9-3-7(11(17)13-2)8(27-9)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h4,7-9H,3,5H2,1-2H3,(H,13,17)(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t7-,8+,9+/m0/s1

InChIKey

NNQNTRRWUDEDCE-DJLDLDEBSA-N

Compound name

[hydroxy-[[(2S,3S,5R)-3-(methylcarbamoyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] 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]+	524.02308	193.6
[M+Na]+	546.00502	197.7
[M-H]-	522.00852	191.8
[M+NH4]+	541.04962	194.0
[M+K]+	561.97896	191.5
[M+H-H2O]+	506.01306	179.9
[M+HCOO]-	568.01400	196.9
[M+CH3COO]-	582.02965	234.4
[M+Na-2H]-	543.99047	198.4
[M]+	523.01525	185.3
[M]-	523.01635	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.02308

193.6

[M+Na]+

546.00502

197.7

[M-H]-

522.00852

191.8

[M+NH4]+

541.04962

194.0

[M+K]+

561.97896

191.5

[M+H-H2O]+

506.01306

179.9

[M+HCOO]-

568.01400

196.9

[M+CH3COO]-

582.02965

234.4

[M+Na-2H]-

543.99047

198.4

[M]+

523.01525

185.3

[M]-

523.01635

185.3

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

[hydroxy-[[(2s,3s,5r)-3-(methylcarbamoyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe