PubChemLite - Chembl46821 (C25H23ClFN3O6)

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)OC5=CC=CC=C35)O)F

InChI

InChI=1S/C25H23ClFN3O6/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)17(36-24)10-28-23(33)18-13-6-3-4-9-16(13)35-21-14(18)7-5-8-15(21)26/h3-9,11,17-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t17-,18?,19+,20-,24-/m1/s1

InChIKey

VXWJEXXHYHMXDZ-GPVCKEGOSA-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-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]+	516.13318	223.0
[M+Na]+	538.11512	232.0
[M-H]-	514.11862	230.1
[M+NH4]+	533.15972	226.9
[M+K]+	554.08906	226.8
[M+H-H2O]+	498.12316	212.6
[M+HCOO]-	560.12410	228.6
[M+CH3COO]-	574.13975	229.6
[M+Na-2H]-	536.10057	220.0
[M]+	515.12535	226.3
[M]-	515.12645	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.13318

223.0

[M+Na]+

538.11512

232.0

[M-H]-

514.11862

230.1

[M+NH4]+

533.15972

226.9

[M+K]+

554.08906

226.8

[M+H-H2O]+

498.12316

212.6

[M+HCOO]-

560.12410

228.6

[M+CH3COO]-

574.13975

229.6

[M+Na-2H]-

536.10057

220.0

[M]+

515.12535

226.3

[M]-

515.12645

226.3

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

Chembl46821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe