CID 11269353

Begacestat

Structural Information

Molecular Formula
C9H8ClF6NO3S2
SMILES
C1=C(SC(=C1)Cl)S(=O)(=O)N[C@H](CO)C(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16/h1-2,4,7,17-18H,3H2/t4-/m1/s1
InChIKey
PSXOKXJMVRSARX-SCSAIBSYSA-N
Compound name
5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

21
References

741
Patents

390.95383 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.96111 167.5
[M+Na]+ 413.94305 175.0
[M-H]- 389.94655 162.1
[M+NH4]+ 408.98765 180.7
[M+K]+ 429.91699 169.0
[M+H-H2O]+ 373.95109 158.7
[M+HCOO]- 435.95203 165.4
[M+CH3COO]- 449.96768 209.2
[M+Na-2H]- 411.92850 166.7
[M]+ 390.95328 163.9
[M]- 390.95438 163.9
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