PubChemLite - Chembl295657 (C25H23ClFN3O5S)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3C4=C(C(=CC=C4)Cl)SC5=CC=CC=C35)O)F

InChI

InChI=1S/C25H23ClFN3O5S/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)16(35-24)10-28-23(33)18-13-6-3-4-9-17(13)36-21-14(18)7-5-8-15(21)26/h3-9,11,16,18-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t16-,18?,19+,20-,24-/m1/s1

InChIKey

ZZONCTBBLSRPDS-HYEGPKIMSA-N

Compound name

4-chloro-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]+	532.11038	221.8
[M+Na]+	554.09232	230.7
[M-H]-	530.09582	228.0
[M+NH4]+	549.13692	227.3
[M+K]+	570.06626	223.7
[M+H-H2O]+	514.10036	213.2
[M+HCOO]-	576.10130	224.1
[M+CH3COO]-	590.11695	228.1
[M+Na-2H]-	552.07777	218.2
[M]+	531.10255	225.8
[M]-	531.10365	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.11038

221.8

[M+Na]+

554.09232

230.7

[M-H]-

530.09582

228.0

[M+NH4]+

549.13692

227.3

[M+K]+

570.06626

223.7

[M+H-H2O]+

514.10036

213.2

[M+HCOO]-

576.10130

224.1

[M+CH3COO]-

590.11695

228.1

[M+Na-2H]-

552.07777

218.2

[M]+

531.10255

225.8

[M]-

531.10365

225.8

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

Chembl295657

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe