PubChemLite - Schembl12913117 (C23H28N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCOC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O

InChI

InChI=1S/C23H28N2O6/c1-2-3-4-5-10-29-17-8-6-15(7-9-17)19-11-16-13-25(23(28)24-22(16)31-19)21-12-18(27)20(14-26)30-21/h6-9,11,13,18,20-21,26-27H,2-5,10,12,14H2,1H3/t18-,20+,21+/m0/s1

InChIKey

DNTBAEONUJJIFI-CEWLAPEOSA-N

Compound name

6-(4-hexoxyphenyl)-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]+	429.20201	201.3
[M+Na]+	451.18395	209.1
[M-H]-	427.18745	209.1
[M+NH4]+	446.22855	209.2
[M+K]+	467.15789	206.1
[M+H-H2O]+	411.19199	193.0
[M+HCOO]-	473.19293	217.3
[M+CH3COO]-	487.20858	223.2
[M+Na-2H]-	449.16940	199.5
[M]+	428.19418	208.5
[M]-	428.19528	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.20201

201.3

[M+Na]+

451.18395

209.1

[M-H]-

427.18745

209.1

[M+NH4]+

446.22855

209.2

[M+K]+

467.15789

206.1

[M+H-H2O]+

411.19199

193.0

[M+HCOO]-

473.19293

217.3

[M+CH3COO]-

487.20858

223.2

[M+Na-2H]-

449.16940

199.5

[M]+

428.19418

208.5

[M]-

428.19528

208.5

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

Schembl12913117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe