CID 5272679

6-decyl-3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-[4-(trifluoromethyl)phenyl]furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C28H35F3N2O5
SMILES
CCCCCCCCCCC1=C(C2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C28H35F3N2O5/c1-2-3-4-5-6-7-8-9-10-22-25(18-11-13-19(14-12-18)28(29,30)31)20-16-33(27(36)32-26(20)38-22)24-15-21(35)23(17-34)37-24/h11-14,16,21,23-24,34-35H,2-10,15,17H2,1H3/t21-,23+,24+/m0/s1
InChIKey
DKTWFZRYKWNOEU-QPTUXGOLSA-N
Compound name
6-decyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[4-(trifluoromethyl)phenyl]furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.2498 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.25708 232.2
[M+Na]+ 559.23902 239.3
[M-H]- 535.24252 235.6
[M+NH4]+ 554.28362 236.0
[M+K]+ 575.21296 234.0
[M+H-H2O]+ 519.24706 221.4
[M+HCOO]- 581.24800 241.4
[M+CH3COO]- 595.26365 244.1
[M+Na-2H]- 557.22447 226.4
[M]+ 536.24925 236.4
[M]- 536.25035 236.4
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.