CID 11517503

547751-25-7

Structural Information

Molecular Formula
C19H17F3N2O6
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CC3=CC=C(C=C3)C(F)(F)F)CO)O
InChI
InChI=1S/C19H17F3N2O6/c1-29-15-14(26)13(9-25)30-17(15)24-8-11(16(27)23-18(24)28)5-2-10-3-6-12(7-4-10)19(20,21)22/h3-4,6-8,13-15,17,25-26H,9H2,1H3,(H,23,27,28)/t13-,14-,15-,17-/m1/s1
InChIKey
VCGDSDMQNHEDIK-KCYZZUKISA-N
Compound name
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.10388 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.11116 192.1
[M+Na]+ 449.09310 202.5
[M-H]- 425.09660 190.2
[M+NH4]+ 444.13770 196.6
[M+K]+ 465.06704 196.2
[M+H-H2O]+ 409.10114 175.2
[M+HCOO]- 471.10208 197.5
[M+CH3COO]- 485.11773 221.6
[M+Na-2H]- 447.07855 188.4
[M]+ 426.10333 183.8
[M]- 426.10443 183.8
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

No patent data available for this compound.