PubChemLite - Chembl45424 (C25H24FN3O5S)

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=C4SC5=CC=CC=C35)O)F

InChI

InChI=1S/C25H24FN3O5S/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)16(34-24)11-27-23(32)19-14-7-3-5-9-17(14)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

ILVYWWKJQYIDGT-HJNVTSSZSA-N

Compound name

N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-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]+	498.14934	215.3
[M+Na]+	520.13128	222.8
[M-H]-	496.13478	221.1
[M+NH4]+	515.17588	220.9
[M+K]+	536.10522	216.5
[M+H-H2O]+	480.13932	205.7
[M+HCOO]-	542.14026	222.1
[M+CH3COO]-	556.15591	221.7
[M+Na-2H]-	518.11673	212.6
[M]+	497.14151	216.3
[M]-	497.14261	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.14934

215.3

[M+Na]+

520.13128

222.8

[M-H]-

496.13478

221.1

[M+NH4]+

515.17588

220.9

[M+K]+

536.10522

216.5

[M+H-H2O]+

480.13932

205.7

[M+HCOO]-

542.14026

222.1

[M+CH3COO]-

556.15591

221.7

[M+Na-2H]-

518.11673

212.6

[M]+

497.14151

216.3

[M]-

497.14261

216.3

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

Chembl45424

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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