CID 129239869

1879929-70-0

Structural Information

Molecular Formula
C25H26F4N4O6S2
SMILES
CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4OCC5=C(C=CC(=C5CO4)F)OS(=O)(=O)C)C(F)(F)F
InChI
InChI=1S/C25H26F4N4O6S2/c1-14-9-21(25(27,28)29)31-33(14)10-22(34)32-7-5-15(6-8-32)23-30-19(13-40-23)24-37-11-16-17(12-38-24)20(4-3-18(16)26)39-41(2,35)36/h3-4,9,13,15,24H,5-8,10-12H2,1-2H3
InChIKey
UYWFLHVJGRXRHQ-UHFFFAOYSA-N
Compound name
[6-fluoro-3-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-9-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

203
Patents

618.123 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.13028 233.3
[M+Na]+ 641.11222 239.8
[M-H]- 617.11572 239.7
[M+NH4]+ 636.15682 232.9
[M+K]+ 657.08616 241.2
[M+H-H2O]+ 601.12026 223.1
[M+HCOO]- 663.12120 230.9
[M+CH3COO]- 677.13685 237.5
[M+Na-2H]- 639.09767 227.5
[M]+ 618.12245 232.9
[M]- 618.12355 232.9
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

patents stripe