CID 103897

51549-49-6

Structural Information

Molecular Formula
C23H21N3O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H21N3O6/c27-14-18-17(32-22(29)16-9-5-2-6-10-16)13-20(31-18)26-12-11-19(25-23(26)30)24-21(28)15-7-3-1-4-8-15/h1-12,17-18,20,27H,13-14H2,(H,24,25,28,30)/t17-,18+,20+/m0/s1
InChIKey
FRCSORXRCWKCJL-NLWGTHIKSA-N
Compound name
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

435.14304 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.15032 201.6
[M+Na]+ 458.13226 213.6
[M+NH4]+ 453.17686 205.4
[M+K]+ 474.10620 210.8
[M-H]- 434.13576 207.4
[M+Na-2H]- 456.11771 208.6
[M]+ 435.14249 204.6
[M]- 435.14359 204.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe