CID 9916218

289042-12-2

Structural Information

Molecular Formula
C29H40FN3O6S
SMILES
CC(C)C1=NC(=NC(=C1/C=C/[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C
InChI
InChI=1S/C29H40FN3O6S/c1-18(2)25-23(15-14-21-16-22(38-29(6,7)37-21)17-24(34)39-28(3,4)5)26(19-10-12-20(30)13-11-19)32-27(31-25)33(8)40(9,35)36/h10-15,18,21-22H,16-17H2,1-9H3/b15-14+/t21-,22-/m1/s1
InChIKey
WIFPCEOJTKZGSA-UQECUQMJSA-N
Compound name
tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

577.2622 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.26948 237.4
[M+Na]+ 600.25142 245.6
[M+NH4]+ 595.29602 239.7
[M+K]+ 616.22536 239.7
[M-H]- 576.25492 239.7
[M+Na-2H]- 598.23687 240.7
[M]+ 577.26165 239.6
[M]- 577.26275 239.6
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

patents stripe