CID 5275950

Chembl46884

Structural Information

Molecular Formula
C26H23F4N3O6
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3C4=C(C(=CC=C4)C(F)(F)F)OC5=CC=CC=C35)O)F
InChI
InChI=1S/C26H23F4N3O6/c1-2-12-11-33(25(37)32-22(12)35)24-19(27)20(34)17(39-24)10-31-23(36)18-13-6-3-4-9-16(13)38-21-14(18)7-5-8-15(21)26(28,29)30/h3-9,11,17-20,24,34H,2,10H2,1H3,(H,31,36)(H,32,35,37)/t17-,18?,19+,20-,24-/m1/s1
InChIKey
GIAXCNRSAQWXSM-GPVCKEGOSA-N
Compound name
N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-(trifluoromethyl)-9H-xanthene-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.1523 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.15958 231.9
[M+Na]+ 572.14152 240.3
[M-H]- 548.14502 235.2
[M+NH4]+ 567.18612 233.4
[M+K]+ 588.11546 235.2
[M+H-H2O]+ 532.14956 218.9
[M+HCOO]- 594.15050 236.8
[M+CH3COO]- 608.16615 250.6
[M+Na-2H]- 570.12697 228.5
[M]+ 549.15175 229.3
[M]- 549.15285 229.3
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.