CID 5275958

Chembl45114

Structural Information

Molecular Formula
C28H24F7N3O5
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4C(C5=CC=CC=C35)(C(F)(F)F)C(F)(F)F)O)F
InChI
InChI=1S/C28H24F7N3O5/c1-2-13-12-38(25(42)37-22(13)40)24-20(29)21(39)18(43-24)11-36-23(41)19-14-7-3-5-9-16(14)26(27(30,31)32,28(33,34)35)17-10-6-4-8-15(17)19/h3-10,12,18-21,24,39H,2,11H2,1H3,(H,36,41)(H,37,40,42)/t18-,20+,21-,24-/m1/s1
InChIKey
RWQSEYWEKMCFMJ-LOCCHRAXSA-N
Compound name
N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-bis(trifluoromethyl)-9H-anthracene-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.1604 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.16768 245.2
[M+Na]+ 638.14962 254.4
[M-H]- 614.15312 244.1
[M+NH4]+ 633.19422 247.5
[M+K]+ 654.12356 247.3
[M+H-H2O]+ 598.15766 230.4
[M+HCOO]- 660.15860 245.5
[M+CH3COO]- 674.17425 259.9
[M+Na-2H]- 636.13507 241.8
[M]+ 615.15985 237.8
[M]- 615.16095 237.8
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.