PubChemLite - Chembl44047 (C31H28FN3O6)

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)C6=CC=CC=C6)O)F

InChI

InChI=1S/C31H28FN3O6/c1-2-17-16-35(31(39)34-28(17)37)30-25(32)26(36)23(41-30)15-33-29(38)24-20-11-6-7-14-22(20)40-27-19(12-8-13-21(24)27)18-9-4-3-5-10-18/h3-14,16,23-26,30,36H,2,15H2,1H3,(H,33,38)(H,34,37,39)/t23-,24?,25+,26-,30-/m1/s1

InChIKey

MIBQNJNKTMEZGY-LUMNPIFTSA-N

Compound name

N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-phenyl-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]+	558.20348	236.0
[M+Na]+	580.18542	242.4
[M-H]-	556.18892	245.6
[M+NH4]+	575.23002	236.2
[M+K]+	596.15936	237.3
[M+H-H2O]+	540.19346	222.9
[M+HCOO]-	602.19440	244.9
[M+CH3COO]-	616.21005	241.0
[M+Na-2H]-	578.17087	232.3
[M]+	557.19565	235.7
[M]-	557.19675	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.20348

236.0

[M+Na]+

580.18542

242.4

[M-H]-

556.18892

245.6

[M+NH4]+

575.23002

236.2

[M+K]+

596.15936

237.3

[M+H-H2O]+

540.19346

222.9

[M+HCOO]-

602.19440

244.9

[M+CH3COO]-

616.21005

241.0

[M+Na-2H]-

578.17087

232.3

[M]+

557.19565

235.7

[M]-

557.19675

235.7

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

Chembl44047

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe