CID 68254185

Atabecestat

Structural Information

Molecular Formula
C18H14FN5OS
SMILES
C[C@]1(C=CSC(=N1)N)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
InChI
InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKey
VLLFGVHGKLDDLW-SFHVURJKSA-N
Compound name
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

249
Patents

367.0903 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09758 189.6
[M+Na]+ 390.07952 199.8
[M-H]- 366.08302 193.3
[M+NH4]+ 385.12412 199.1
[M+K]+ 406.05346 191.9
[M+H-H2O]+ 350.08756 172.8
[M+HCOO]- 412.08850 200.9
[M+CH3COO]- 426.10415 196.8
[M+Na-2H]- 388.06497 190.7
[M]+ 367.08975 182.4
[M]- 367.09085 182.4
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.