PubChemLite - Chembl290528 (C25H24FN3O7S)

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=C4S(=O)(=O)C5=CC=CC=C35)O)F

InChI

InChI=1S/C25H24FN3O7S/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)16(36-24)11-27-23(32)19-14-7-3-5-9-17(14)37(34,35)18-10-6-4-8-15(18)19/h3-10,12,16,19-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t16-,20+,21-,24-/m1/s1

InChIKey

LGQODRLMCBBWJA-HJNVTSSZSA-N

Compound name

N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-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]+	530.13918	219.7
[M+Na]+	552.12112	228.6
[M-H]-	528.12462	226.0
[M+NH4]+	547.16572	225.8
[M+K]+	568.09506	223.4
[M+H-H2O]+	512.12916	210.5
[M+HCOO]-	574.13010	226.9
[M+CH3COO]-	588.14575	226.4
[M+Na-2H]-	550.10657	218.9
[M]+	529.13135	223.1
[M]-	529.13245	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.13918

219.7

[M+Na]+

552.12112

228.6

[M-H]-

528.12462

226.0

[M+NH4]+

547.16572

225.8

[M+K]+

568.09506

223.4

[M+H-H2O]+

512.12916

210.5

[M+HCOO]-

574.13010

226.9

[M+CH3COO]-

588.14575

226.4

[M+Na-2H]-

550.10657

218.9

[M]+

529.13135

223.1

[M]-

529.13245

223.1

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

Chembl290528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe