PubChemLite - Chembl289560 (C26H26FN3O6)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4OC5=C(C=CC=C35)C)O)F

InChI

InChI=1S/C26H26FN3O6/c1-3-14-12-30(26(34)29-23(14)32)25-20(27)21(31)18(36-25)11-28-24(33)19-15-8-4-5-10-17(15)35-22-13(2)7-6-9-16(19)22/h4-10,12,18-21,25,31H,3,11H2,1-2H3,(H,28,33)(H,29,32,34)/t18-,19?,20+,21-,25-/m1/s1

InChIKey

UQMKZWIHMVSMKL-YZLYHCBJSA-N

Compound name

N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methyl-9H-xanthene-9-carboxamide

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]+	496.18785	221.4
[M+Na]+	518.16979	229.2
[M-H]-	494.17329	228.4
[M+NH4]+	513.21439	225.1
[M+K]+	534.14373	224.8
[M+H-H2O]+	478.17783	210.3
[M+HCOO]-	540.17877	231.1
[M+CH3COO]-	554.19442	227.9
[M+Na-2H]-	516.15524	218.3
[M]+	495.18002	222.3
[M]-	495.18112	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.18785

221.4

[M+Na]+

518.16979

229.2

[M-H]-

494.17329

228.4

[M+NH4]+

513.21439

225.1

[M+K]+

534.14373

224.8

[M+H-H2O]+

478.17783

210.3

[M+HCOO]-

540.17877

231.1

[M+CH3COO]-

554.19442

227.9

[M+Na-2H]-

516.15524

218.3

[M]+

495.18002

222.3

[M]-

495.18112

222.3

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

Chembl289560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe