PubChemLite - Chembl1160816 (C13H15N2O9P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=CO3)COP(=O)(O)O)O

InChI

InChI=1S/C13H15N2O9P/c16-8-4-11(24-10(8)6-23-25(19,20)21)15-5-7(9-2-1-3-22-9)12(17)14-13(15)18/h1-3,5,8,10-11,16H,4,6H2,(H,14,17,18)(H2,19,20,21)/t8-,10+,11+/m0/s1

InChIKey

WCWKRERVOGCHDN-JMJZKYOTSA-N

Compound name

[(2R,3S,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-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]+	375.05878	176.0
[M+Na]+	397.04072	182.3
[M-H]-	373.04422	179.5
[M+NH4]+	392.08532	183.2
[M+K]+	413.01466	182.6
[M+H-H2O]+	357.04876	167.2
[M+HCOO]-	419.04970	195.2
[M+CH3COO]-	433.06535	204.3
[M+Na-2H]-	395.02617	174.8
[M]+	374.05095	178.2
[M]-	374.05205	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.05878

176.0

[M+Na]+

397.04072

182.3

[M-H]-

373.04422

179.5

[M+NH4]+

392.08532

183.2

[M+K]+

413.01466

182.6

[M+H-H2O]+

357.04876

167.2

[M+HCOO]-

419.04970

195.2

[M+CH3COO]-

433.06535

204.3

[M+Na-2H]-

395.02617

174.8

[M]+

374.05095

178.2

[M]-

374.05205

178.2

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

Chembl1160816

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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