CID 155293313

Ns00072360

Structural Information

Molecular Formula
C20H28F2N4O4S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)[C@@H]2N[C@@H](ON2)[C@@H](CC3CC3)[C@@H](C(=O)N4CC[C@@H](C4)F)N)F
InChI
InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19-/m0/s1
InChIKey
PTAHVQJZNFGPHN-CCZXDCJGSA-N
Compound name
(2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5S)-3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.17993 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.18721 193.4
[M+Na]+ 481.16915 198.0
[M-H]- 457.17265 197.5
[M+NH4]+ 476.21375 194.3
[M+K]+ 497.14309 192.1
[M+H-H2O]+ 441.17719 186.0
[M+HCOO]- 503.17813 196.8
[M+CH3COO]- 517.19378 227.7
[M+Na-2H]- 479.15460 185.6
[M]+ 458.17938 190.3
[M]- 458.18048 190.3
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.