PubChemLite - Schembl12913115 (C20H22N2O6)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O

InChI

InChI=1S/C20H22N2O6/c1-2-7-26-14-5-3-12(4-6-14)16-8-13-10-22(20(25)21-19(13)28-16)18-9-15(24)17(11-23)27-18/h3-6,8,10,15,17-18,23-24H,2,7,9,11H2,1H3/t15-,17+,18+/m0/s1

InChIKey

UVWWOJMBQXOSFY-CGTJXYLNSA-N

Compound name

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-propoxyphenyl)furo[2,3-d]pyrimidin-2-one

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]+	387.15508	187.8
[M+Na]+	409.13702	197.1
[M-H]-	385.14052	196.2
[M+NH4]+	404.18162	197.5
[M+K]+	425.11096	194.7
[M+H-H2O]+	369.14506	180.2
[M+HCOO]-	431.14600	204.9
[M+CH3COO]-	445.16165	198.4
[M+Na-2H]-	407.12247	187.6
[M]+	386.14725	194.2
[M]-	386.14835	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.15508

187.8

[M+Na]+

409.13702

197.1

[M-H]-

385.14052

196.2

[M+NH4]+

404.18162

197.5

[M+K]+

425.11096

194.7

[M+H-H2O]+

369.14506

180.2

[M+HCOO]-

431.14600

204.9

[M+CH3COO]-

445.16165

198.4

[M+Na-2H]-

407.12247

187.6

[M]+

386.14725

194.2

[M]-

386.14835

194.2

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

Schembl12913115

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe