CID 480235

3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-6-(4-oxazolidin-2-ylphenyl)thieno[3,2-d]pyrimidin-4-one

Structural Information

Molecular Formula
C27H24F2N6O3S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)SC(=C4)C5=CC=C(C=C5)C6NCCO6
InChI
InChI=1S/C27H24F2N6O3S/c1-16(27(37,12-34-14-30-13-33-34)20-7-6-19(28)10-21(20)29)35-15-32-22-11-23(39-24(22)26(35)36)17-2-4-18(5-3-17)25-31-8-9-38-25/h2-7,10-11,13-16,25,31,37H,8-9,12H2,1H3/t16-,25?,27-/m1/s1
InChIKey
CNVQKNZQJSZTBG-YVLFAFAISA-N
Compound name
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-[4-(1,3-oxazolidin-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.15985 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.16713 220.7
[M+Na]+ 573.14907 230.2
[M-H]- 549.15257 228.8
[M+NH4]+ 568.19367 221.9
[M+K]+ 589.12301 223.3
[M+H-H2O]+ 533.15711 211.0
[M+HCOO]- 595.15805 225.8
[M+CH3COO]- 609.17370 226.8
[M+Na-2H]- 571.13452 213.9
[M]+ 550.15930 222.7
[M]- 550.16040 222.7
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

No patent data available for this compound.