CID 5275956

Chembl288683

Structural Information

Molecular Formula
C25H23ClFN3O7S
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)S(=O)(=O)C5=CC=CC=C35)O)F
InChI
InChI=1S/C25H23ClFN3O7S/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)16(37-24)10-28-23(33)18-13-6-3-4-9-17(13)38(35,36)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
DCAZDIKELOEDFX-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]-10,10-dioxo-9H-thioxanthene-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.09296 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.10024 224.7
[M+Na]+ 586.08218 234.9
[M-H]- 562.08568 231.3
[M+NH4]+ 581.12678 230.7
[M+K]+ 602.05612 229.2
[M+H-H2O]+ 546.09022 216.6
[M+HCOO]- 608.09116 227.5
[M+CH3COO]- 622.10681 231.4
[M+Na-2H]- 584.06763 223.1
[M]+ 563.09241 231.0
[M]- 563.09351 231.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.