PubChemLite - Schembl12913114 (C19H20N2O6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O

InChI

InChI=1S/C19H20N2O6/c1-2-25-13-5-3-11(4-6-13)15-7-12-9-21(19(24)20-18(12)27-15)17-8-14(23)16(10-22)26-17/h3-7,9,14,16-17,22-23H,2,8,10H2,1H3/t14-,16+,17+/m0/s1

InChIKey

YPJFQYWFMIPWBZ-USXIJHARSA-N

Compound name

6-(4-ethoxyphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]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]+	373.13942	183.3
[M+Na]+	395.12136	193.0
[M-H]-	371.12486	191.9
[M+NH4]+	390.16596	193.6
[M+K]+	411.09530	190.8
[M+H-H2O]+	355.12940	175.8
[M+HCOO]-	417.13034	200.8
[M+CH3COO]-	431.14599	194.4
[M+Na-2H]-	393.10681	183.6
[M]+	372.13159	189.4
[M]-	372.13269	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.13942

183.3

[M+Na]+

395.12136

193.0

[M-H]-

371.12486

191.9

[M+NH4]+

390.16596

193.6

[M+K]+

411.09530

190.8

[M+H-H2O]+

355.12940

175.8

[M+HCOO]-

417.13034

200.8

[M+CH3COO]-

431.14599

194.4

[M+Na-2H]-

393.10681

183.6

[M]+

372.13159

189.4

[M]-

372.13269

189.4

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

Schembl12913114

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe