CID 73169092

Sarolaner

Structural Information

Molecular Formula
C23H18Cl2F4N2O5S
SMILES
CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NO[C@@](C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F
InChI
InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3/t22-/m0/s1
InChIKey
FLEFKKUZMDEUIP-QFIPXVFZSA-N
Compound name
1-[6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

61
References

2972
Patents

580.02496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.03224 217.6
[M+Na]+ 603.01418 221.5
[M+NH4]+ 598.05878 218.7
[M+K]+ 618.98812 217.5
[M-H]- 579.01768 213.8
[M+Na-2H]- 600.99963 217.9
[M]+ 580.02441 216.9
[M]- 580.02551 216.9
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