PubChemLite - Chembl1160806 (C13H15N2O8PS)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=CS3)COP(=O)(O)O)O

InChI

InChI=1S/C13H15N2O8PS/c16-8-4-11(23-9(8)6-22-24(19,20)21)15-5-7(10-2-1-3-25-10)12(17)14-13(15)18/h1-3,5,8-9,11,16H,4,6H2,(H,14,17,18)(H2,19,20,21)/t8-,9+,11+/m0/s1

InChIKey

GZYRNUNJQPETEJ-IQJOONFLSA-N

Compound name

[(2R,3S,5R)-5-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen 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]+	391.03598	178.5
[M+Na]+	413.01792	185.3
[M-H]-	389.02142	181.6
[M+NH4]+	408.06252	187.4
[M+K]+	428.99186	183.5
[M+H-H2O]+	373.02596	170.5
[M+HCOO]-	435.02690	194.7
[M+CH3COO]-	449.04255	204.8
[M+Na-2H]-	411.00337	175.0
[M]+	390.02815	181.1
[M]-	390.02925	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.03598

178.5

[M+Na]+

413.01792

185.3

[M-H]-

389.02142

181.6

[M+NH4]+

408.06252

187.4

[M+K]+

428.99186

183.5

[M+H-H2O]+

373.02596

170.5

[M+HCOO]-

435.02690

194.7

[M+CH3COO]-

449.04255

204.8

[M+Na-2H]-

411.00337

175.0

[M]+

390.02815

181.1

[M]-

390.02925

181.1

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

Chembl1160806

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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