PubChemLite - Chembl432111 (C25H22Cl2FN3O6)

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=C3C=CC=C5Cl)O)F

InChI

InChI=1S/C25H22Cl2FN3O6/c1-2-11-10-31(25(35)30-22(11)33)24-18(28)19(32)16(36-24)9-29-23(34)17-12-5-3-7-14(26)20(12)37-21-13(17)6-4-8-15(21)27/h3-8,10,16-19,24,32H,2,9H2,1H3,(H,29,34)(H,30,33,35)/t16-,18+,19-,24-/m1/s1

InChIKey

OOMJWTYBJMNACZ-HOBQYKGVSA-N

Compound name

4,5-dichloro-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]+	550.09428	228.4
[M+Na]+	572.07622	238.4
[M-H]-	548.07972	235.1
[M+NH4]+	567.12082	232.0
[M+K]+	588.05016	233.0
[M+H-H2O]+	532.08426	218.8
[M+HCOO]-	594.08520	229.2
[M+CH3COO]-	608.10085	234.7
[M+Na-2H]-	570.06167	224.2
[M]+	549.08645	233.8
[M]-	549.08755	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.09428

228.4

[M+Na]+

572.07622

238.4

[M-H]-

548.07972

235.1

[M+NH4]+

567.12082

232.0

[M+K]+

588.05016

233.0

[M+H-H2O]+

532.08426

218.8

[M+HCOO]-

594.08520

229.2

[M+CH3COO]-

608.10085

234.7

[M+Na-2H]-

570.06167

224.2

[M]+

549.08645

233.8

[M]-

549.08755

233.8

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

Chembl432111

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe