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

16
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

patents stripe