CID 11330583

817204-32-3

Structural Information

Molecular Formula
C31H26FN3O7
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)F
InChI
InChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29-,31-/m1/s1
InChIKey
MXEQSUUFNWPUJH-RDWHIKKYSA-N
Compound name
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

571.1755 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.18278 233.8
[M+Na]+ 594.16472 245.8
[M+NH4]+ 589.20932 237.2
[M+K]+ 610.13866 240.4
[M-H]- 570.16822 240.0
[M+Na-2H]- 592.15017 242.8
[M]+ 571.17495 237.0
[M]- 571.17605 237.0
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

patents stripe