CID 44428551

Chembl244243

Structural Information

Molecular Formula
C43H48F3N5O5
SMILES
C[C@H](C1=CC(=CC=C1)C(F)(F)F)NC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)C6=CC=CC=C6)/C=C/C7=CC=CC=C7
InChI
InChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/b19-18+/t29-,35-,36-,37-,39+/m1/s1
InChIKey
ZPKHVQNRKMCYGL-AFAPVMNMSA-N
Compound name
(2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

771.3608 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.36808 278.8
[M+Na]+ 794.35002 271.6
[M-H]- 770.35352 286.2
[M+NH4]+ 789.39462 259.9
[M+K]+ 810.32396 269.6
[M+H-H2O]+ 754.35806 254.5
[M+HCOO]- 816.35900 273.0
[M+CH3COO]- 830.37465 290.8
[M+Na-2H]- 792.33547 262.9
[M]+ 771.36025 273.6
[M]- 771.36135 273.6
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

No patent data available for this compound.