CID 5275932

N-[5-(5-ethyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-2-trifluoromethyl-benzamide

Structural Information

Molecular Formula
C19H20F3N3O5
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3=CC=CC=C3C(F)(F)F)O
InChI
InChI=1S/C19H20F3N3O5/c1-2-10-9-25(18(29)24-16(10)27)15-7-13(26)14(30-15)8-23-17(28)11-5-3-4-6-12(11)19(20,21)22/h3-6,9,13-15,26H,2,7-8H2,1H3,(H,23,28)(H,24,27,29)/t13-,14+,15+/m0/s1
InChIKey
BWHRKTYPMLVIOM-RRFJBIMHSA-N
Compound name
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

427.1355 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14278 196.7
[M+Na]+ 450.12472 204.4
[M-H]- 426.12822 199.0
[M+NH4]+ 445.16932 202.7
[M+K]+ 466.09866 199.5
[M+H-H2O]+ 410.13276 185.4
[M+HCOO]- 472.13370 208.6
[M+CH3COO]- 486.14935 223.7
[M+Na-2H]- 448.11017 194.6
[M]+ 427.13495 193.1
[M]- 427.13605 193.1
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.