PubChemLite - Chembl3272995 (C17H21N2O9P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)COCC3=CC=CC=C3)COP(=O)(O)O)O

InChI

InChI=1S/C17H21N2O9P/c20-13-6-15(28-14(13)10-27-29(23,24)25)19-7-12(16(21)18-17(19)22)9-26-8-11-4-2-1-3-5-11/h1-5,7,13-15,20H,6,8-10H2,(H,18,21,22)(H2,23,24,25)/t13-,14+,15+/m0/s1

InChIKey

OFYGUWKGFANSFE-RRFJBIMHSA-N

Compound name

[(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)pyrimidin-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]+	429.10576	192.2
[M+Na]+	451.08770	196.9
[M-H]-	427.09120	194.1
[M+NH4]+	446.13230	196.6
[M+K]+	467.06164	195.6
[M+H-H2O]+	411.09574	180.9
[M+HCOO]-	473.09668	210.1
[M+CH3COO]-	487.11233	215.8
[M+Na-2H]-	449.07315	190.7
[M]+	428.09793	194.2
[M]-	428.09903	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.10576

192.2

[M+Na]+

451.08770

196.9

[M-H]-

427.09120

194.1

[M+NH4]+

446.13230

196.6

[M+K]+

467.06164

195.6

[M+H-H2O]+

411.09574

180.9

[M+HCOO]-

473.09668

210.1

[M+CH3COO]-

487.11233

215.8

[M+Na-2H]-

449.07315

190.7

[M]+

428.09793

194.2

[M]-

428.09903

194.2

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

Chembl3272995

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe